[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H27N4O9PS — CID 153359106

About [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 153359106) has the molecular formula C20H27N4O9PS and a molecular weight of 530.50 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 153359106
• Molecular Formula: C20H27N4O9PS
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.12
• IUPAC Name: [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)cc(C#CCO)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H27N4O9PS/c25-7-3-6-13-8-15(22-12-4-1-2-5-12)14-9-21-24(19(14)23-13)20-18(27)17(26)16(33-20)10-35(31,32)11-34(28,29)30/h8-9,12,16-18,20,25-27H,1-2,4-5,7,10-11H2,(H,22,23)(H2,28,29,30)/t16-,17-,18-,20-/m1/s1
• InChIKey: ZWHXINXIXJBVBS-SOAMZJECSA-N
• XLogP: -0.70
• TPSA: 204.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 153359106) is [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)cc(C#CCO)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is ZWHXINXIXJBVBS-SOAMZJECSA-N. The full InChI is InChI=1S/C20H27N4O9PS/c25-7-3-6-13-8-15(22-12-4-1-2-5-12)14-9-21-24(19(14)23-13)20-18(27)17(26)16(33-20)10-35(31,32)11-34(28,29)30/h8-9,12,16-18,20,25-27H,1-2,4-5,7,10-11H2,(H,22,23)(H2,28,29,30)/t16-,17-,18-,20-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 530.50 g/mol, XLogP of -0.70, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 153359106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).