[(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C74H101Cl6N14O25P3 — CID 159465532

About [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 159465532) has the molecular formula C74H101Cl6N14O25P3 and a molecular weight of 1892.33 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 159465532
• Molecular Formula: C74H101Cl6N14O25P3
• Molecular Weight: 1892.33 g/mol
• Exact Mass: 1888.44
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(Cl)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.CCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.O=P(O)(O)COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H36ClN4O7P.C19H26Cl2N3O7P.C17H24ClN4O7P.C14H15Cl2N3O4/c1-5-32-37(30,33-6-2)14-31-13-17-18-19(36-24(3,4)35-18)22(34-17)29-12-11-16-20(26-15-9-7-8-10-15)27-23(25)28-21(16)29;1-5-27-32(25,28-6-2)10-26-9-12-13-14(31-19(3,4)30-13)17(29-12)24-8-7-11-15(20)22-18(21)23-16(11)24;18-17-20-14(19-9-3-1-2-4-9)10-5-6-22(15(10)21-17)16-13(24)12(23)11(29-16)7-28-8-30(25,26)27;1-14(2)22-8-7(5-20)21-12(9(8)23-14)19-4-3-6-10(15)17-13(16)18-11(6)19/h11-12,15,17-19,22H,5-10,13-14H2,1-4H3,(H,26,27,28);7-8,12-14,17H,5-6,9-10H2,1-4H3;5-6,9,11-13,16,23-24H,1-4,7-8H2,(H,19,20,21)(H2,25,26,27);3-4,7-9,12,20H,5H2,1-2H3/t17-,18-,19-,22-;12-,13-,14-,17-;11-,12-,13-,16-;7-,8-,9-,12-/m1111/s1
• InChIKey: LVCZLDDKCWJJNG-ZCEHMMDLSA-N
• XLogP: 12.85
• TPSA: 456.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.33
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 159465532) is [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(Cl)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.CCOP(=O)(COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.O=P(O)(O)COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is LVCZLDDKCWJJNG-ZCEHMMDLSA-N. The full InChI is InChI=1S/C24H36ClN4O7P.C19H26Cl2N3O7P.C17H24ClN4O7P.C14H15Cl2N3O4/c1-5-32-37(30,33-6-2)14-31-13-17-18-19(36-24(3,4)35-18)22(34-17)29-12-11-16-20(26-15-9-7-8-10-15)27-23(25)28-21(16)29;1-5-27-32(25,28-6-2)10-26-9-12-13-14(31-19(3,4)30-13)17(29-12)24-8-7-11-15(20)22-18(21)23-16(11)24;18-17-20-14(19-9-3-1-2-4-9)10-5-6-22(15(10)21-17)16-13(24)12(23)11(29-16)7-28-8-30(25,26)27;1-14(2)22-8-7(5-20)21-12(9(8)23-14)19-4-3-6-10(15)17-13(16)18-11(6)19/h11-12,15,17-19,22H,5-10,13-14H2,1-4H3,(H,26,27,28);7-8,12-14,17H,5-6,9-10H2,1-4H3;5-6,9,11-13,16,23-24H,1-4,7-8H2,(H,19,20,21)(H2,25,26,27);3-4,7-9,12,20H,5H2,1-2H3/t17-,18-,19-,22-;12-,13-,14-,17-;11-,12-,13-,16-;7-,8-,9-,12-/m1111/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 1892.33 g/mol, XLogP of 12.85, 29 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine;[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 159465532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).