[(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

C19H27ClN9O8P — CID 164819901

About [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

[(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 164819901) has the molecular formula C19H27ClN9O8P and a molecular weight of 575.91 g/mol. Its IUPAC name is [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• PubChem CID: 164819901
• Molecular Formula: C19H27ClN9O8P
• Molecular Weight: 575.91 g/mol
• Exact Mass: 575.14
• IUPAC Name: [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)[C@@](CO)(Cc1nn[nH]n1)OC[C@@H]1O[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19+/m0/s1
• InChIKey: PVVWULAPDGYSNQ-XQOWAHPQSA-N
• XLogP: -0.91
• TPSA: 246.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.91
LogP ≤ 5	-0.91
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-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The IUPAC name of [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 164819901) is [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The canonical SMILES for [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(Cc1nn[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-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The InChIKey is PVVWULAPDGYSNQ-XQOWAHPQSA-N. The full InChI is InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19+/m0/s1.

What are the key properties of [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

[(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 575.91 g/mol, XLogP of -0.91, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2S,3R,4S,5S)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 164819901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).