(2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

C45H66Cl2N18O16P2 — CID 158454887

About (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

(2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 158454887) has the molecular formula C45H66Cl2N18O16P2 and a molecular weight of 1247.99 g/mol. Its IUPAC name is (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 158454887
• Molecular Formula: C45H66Cl2N18O16P2
• Molecular Weight: 1247.99 g/mol
• Exact Mass: 1246.38
• IUPAC Name: (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[C@@](CO)(COCc1nn[nH]n1)P(C)(C)=O)O[C@H]2n1ncc2c(NC3CCCC3)nc(Cl)nc21.O=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H37ClN9O7P.C20H29ClN9O9P/c1-24(2)41-18-16(10-39-25(12-36,43(3,4)37)13-38-11-17-31-33-34-32-17)40-22(19(18)42-24)35-21-15(9-27-35)20(29-23(26)30-21)28-14-7-5-6-8-14;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h9,14,16,18-19,22,36H,5-8,10-13H2,1-4H3,(H,28,29,30)(H,31,32,33,34);5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t16-,18-,19-,22-,25-;12-,14-,15-,18-,20+/m11/s1
• InChIKey: HELHVCKZEGJAHS-WKWQQAEKSA-N
• XLogP: 1.38
• TPSA: 449.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.99
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The IUPAC name of (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (CID 158454887) is (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

What is the SMILES notation for (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The canonical SMILES for (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[C@@](CO)(COCc1nn[nH]n1)P(C)(C)=O)O[C@H]2n1ncc2c(NC3CCCC3)nc(Cl)nc21.O=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The InChIKey is HELHVCKZEGJAHS-WKWQQAEKSA-N. The full InChI is InChI=1S/C25H37ClN9O7P.C20H29ClN9O9P/c1-24(2)41-18-16(10-39-25(12-36,43(3,4)37)13-38-11-17-31-33-34-32-17)40-22(19(18)42-24)35-21-15(9-27-35)20(29-23(26)30-21)28-14-7-5-6-8-14;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h9,14,16,18-19,22,36H,5-8,10-13H2,1-4H3,(H,28,29,30)(H,31,32,33,34);5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t16-,18-,19-,22-,25-;12-,14-,15-,18-,20+/m11/s1.

What are the key properties of (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

(2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 1247.99 g/mol, XLogP of 1.38, 24 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 158454887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).