[(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid

C21H29ClN7O10P — CID 163628656

About [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid

[(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid (PubChem CID 163628656) has the molecular formula C21H29ClN7O10P and a molecular weight of 605.93 g/mol. Its IUPAC name is [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid
• PubChem CID: 163628656
• Molecular Formula: C21H29ClN7O10P
• Molecular Weight: 605.93 g/mol
• Exact Mass: 605.14
• IUPAC Name: [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid
• SMILES: O=c1[nH]c(CC[C@@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1
• InChI: InChI=1S/C21H29ClN7O10P/c22-19-26-16(24-10-3-1-2-4-10)11-7-23-29(17(11)27-19)18-15(32)14(31)12(38-18)8-37-21(9-30,40(34,35)36)6-5-13-25-20(33)39-28-13/h7,10,12,14-15,18,30-32H,1-6,8-9H2,(H,24,26,27)(H,25,28,33)(H2,34,35,36)/t12-,14-,15-,18-,21-/m1/s1
• InChIKey: HUEAJEHIYMXOKK-BELYJDMSSA-N
• XLogP: -0.35
• TPSA: 251.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.93
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid?

The IUPAC name of [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid (CID 163628656) is [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid?

The canonical SMILES for [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid is O=c1[nH]c(CC[C@@](CO)(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)P(=O)(O)O)no1.

What is the InChIKey of [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid?

The InChIKey is HUEAJEHIYMXOKK-BELYJDMSSA-N. The full InChI is InChI=1S/C21H29ClN7O10P/c22-19-26-16(24-10-3-1-2-4-10)11-7-23-29(17(11)27-19)18-15(32)14(31)12(38-18)8-37-21(9-30,40(34,35)36)6-5-13-25-20(33)39-28-13/h7,10,12,14-15,18,30-32H,1-6,8-9H2,(H,24,26,27)(H,25,28,33)(H2,34,35,36)/t12-,14-,15-,18-,21-/m1/s1.

What are the key properties of [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid?

[(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid has a molecular weight of 605.93 g/mol, XLogP of -0.35, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-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-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]phosphonic acid is sourced from PubChem (CID 163628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).