[[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid

C66H88Cl6N14O34P6 — CID 160844531

About [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid

[[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid (PubChem CID 160844531) has the molecular formula C66H88Cl6N14O34P6 and a molecular weight of 2020.06 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid
• PubChem CID: 160844531
• Molecular Formula: C66H88Cl6N14O34P6
• Molecular Weight: 2020.06 g/mol
• Exact Mass: 2016.21
• IUPAC Name: [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OCP(=O)(O)O)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OCP(=O)(O)O)O[C@H]2n1ccc2c(NC3CCCC3)nc(Cl)nc21.O=P(O)(O)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H29ClN4O10P2.C17H25ClN4O10P2.C15H19Cl2N3O10P2.C14H15Cl2N3O4/c1-20(2)34-14-13(9-31-37(29,30)32-10-36(26,27)28)33-18(15(14)35-20)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25;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(32-16)7-30-34(28,29)31-8-33(25,26)27;1-15(2)29-9-8(5-26-32(24,25)27-6-31(21,22)23)28-13(10(9)30-15)20-4-3-7-11(16)18-14(17)19-12(7)20;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/h7-8,11,13-15,18H,3-6,9-10H2,1-2H3,(H,29,30)(H,22,23,24)(H2,26,27,28);5-6,9,11-13,16,23-24H,1-4,7-8H2,(H,28,29)(H,19,20,21)(H2,25,26,27);3-4,8-10,13H,5-6H2,1-2H3,(H,24,25)(H2,21,22,23);3-4,7-9,12,20H,5H2,1-2H3/t13-,14-,15-,18-;11-,12-,13-,16-;8-,9-,10-,13-;7-,8-,9-,12-/m1111/s1
• InChIKey: SILWKWMARCQJGM-YTCUIPSHSA-N
• XLogP: 9.02
• TPSA: 639.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.06
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

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-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid?

The IUPAC name of [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid (CID 160844531) is [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid.

What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid?

The canonical SMILES for [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OCP(=O)(O)O)O[C@H]2n1ccc2c(Cl)nc(Cl)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OCP(=O)(O)O)O[C@H]2n1ccc2c(NC3CCCC3)nc(Cl)nc21.O=P(O)(O)COP(=O)(O)OC[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-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid?

The InChIKey is SILWKWMARCQJGM-YTCUIPSHSA-N. The full InChI is InChI=1S/C20H29ClN4O10P2.C17H25ClN4O10P2.C15H19Cl2N3O10P2.C14H15Cl2N3O4/c1-20(2)34-14-13(9-31-37(29,30)32-10-36(26,27)28)33-18(15(14)35-20)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25;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(32-16)7-30-34(28,29)31-8-33(25,26)27;1-15(2)29-9-8(5-26-32(24,25)27-6-31(21,22)23)28-13(10(9)30-15)20-4-3-7-11(16)18-14(17)19-12(7)20;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/h7-8,11,13-15,18H,3-6,9-10H2,1-2H3,(H,29,30)(H,22,23,24)(H2,26,27,28);5-6,9,11-13,16,23-24H,1-4,7-8H2,(H,28,29)(H,19,20,21)(H2,25,26,27);3-4,8-10,13H,5-6H2,1-2H3,(H,24,25)(H2,21,22,23);3-4,7-9,12,20H,5H2,1-2H3/t13-,14-,15-,18-;11-,12-,13-,16-;8-,9-,10-,13-;7-,8-,9-,12-/m1111/s1.

What are the key properties of [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid?

[[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid has a molecular weight of 2020.06 g/mol, XLogP of 9.02, 27 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic 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;[[(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]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethylphosphonic acid is sourced from PubChem (CID 160844531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).