![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 528.55 | - |
| Melting Point (Experimental) | 129.5-130 °C | - |
| Boiling Point (Predicted) | 688.2±65.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 12.51±0.40 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI Key
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Other Names for this Substance
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one (ACI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-
tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Properties available |
| Thermal |
Thermal
| Property | Value | Condition | Source |
| Melting Point | 129.5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
| Spectra available |
| 1H NMR |
| 13C NMR |
| IR |
| Mass |
Predicted Properties
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1360 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 7; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1360 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1360 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1350 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 6080 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 6070 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 6060 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.42 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.424±0.618 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5.8 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Mass Solubility | 5.8 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-4 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.1 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 528.55 | ||
| pKa | 12.51±0.40 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 6.91 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.35±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 389.8±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 9 | (1) ACD | |
| Property | Value | Condition | Source |
| H Acceptors | 9 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.424±0.618 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 528.55 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 688.2±65.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 105.96±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 370.0±34.3 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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