[(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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid

C22H29ClN7O8P — CID 175732723

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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid (PubChem CID 175732723) has the molecular formula C22H29ClN7O8P and a molecular weight of 585.94 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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid
• PubChem CID: 175732723
• Molecular Formula: C22H29ClN7O8P
• Molecular Weight: 585.94 g/mol
• Exact Mass: 585.15
• 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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)[C@@](CO)(Cc1ncccn1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H29ClN7O8P/c23-21-28-18(27-12-4-1-2-5-12)13-9-26-30(19(13)29-21)20-17(33)16(32)14(38-20)10-37-22(11-31,39(34,35)36)8-15-24-6-3-7-25-15/h3,6-7,9,12,14,16-17,20,31-33H,1-2,4-5,8,10-11H2,(H,27,28,29)(H2,34,35,36)/t14-,16-,17-,20-,22-/m1/s1
• InChIKey: WHRMWWDQCJOOMK-CRPJPYKISA-N
• XLogP: 0.37
• TPSA: 218.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.94
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid (CID 175732723) 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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(Cc1ncccn1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid?

The InChIKey is WHRMWWDQCJOOMK-CRPJPYKISA-N. The full InChI is InChI=1S/C22H29ClN7O8P/c23-21-28-18(27-12-4-1-2-5-12)13-9-26-30(19(13)29-21)20-17(33)16(32)14(38-20)10-37-22(11-31,39(34,35)36)8-15-24-6-3-7-25-15/h3,6-7,9,12,14,16-17,20,31-33H,1-2,4-5,8,10-11H2,(H,27,28,29)(H2,34,35,36)/t14-,16-,17-,20-,22-/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-3-pyrimidin-2-ylpropan-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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid has a molecular weight of 585.94 g/mol, XLogP of 0.37, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid is sourced from PubChem (CID 175732723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).