[(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C17H23N6O8PS — CID 135348996

About [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 135348996) has the molecular formula C17H23N6O8PS and a molecular weight of 502.45 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 135348996
• Molecular Formula: C17H23N6O8PS
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.10
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: N#Cc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C17H23N6O8PS/c18-5-12-21-15(20-9-3-1-2-4-9)10-6-19-23(16(10)22-12)17-14(25)13(24)11(31-17)7-33(29,30)8-32(26,27)28/h6,9,11,13-14,17,24-25H,1-4,7-8H2,(H,20,21,22)(H2,26,27,28)/t11-,13-,14-,17-/m1/s1
• InChIKey: NLBQENNPFMZCPB-LSCFUAHRSA-N
• XLogP: -0.78
• TPSA: 220.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 135348996) is [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is N#Cc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is NLBQENNPFMZCPB-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H23N6O8PS/c18-5-12-21-15(20-9-3-1-2-4-9)10-6-19-23(16(10)22-12)17-14(25)13(24)11(31-17)7-33(29,30)8-32(26,27)28/h6,9,11,13-14,17,24-25H,1-4,7-8H2,(H,20,21,22)(H2,26,27,28)/t11-,13-,14-,17-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 502.45 g/mol, XLogP of -0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[6-cyano-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 135348996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).