[(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C17H24N6O6S2 — CID 134500640

About [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500640) has the molecular formula C17H24N6O6S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 134500640
• Molecular Formula: C17H24N6O6S2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.12
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(SCC1=CCCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H24N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h4,8,10,12-13,17,24-25H,1-3,5-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
• InChIKey: WPCXPUTTXKYRBT-CNEMSGBDSA-N
• XLogP: -0.16
• TPSA: 188.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500640) is [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(SCC1=CCCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is WPCXPUTTXKYRBT-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H24N6O6S2/c18-14-11-15(21-8-20-14)23(22-16(11)30-7-9-4-2-1-3-5-9)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h4,8,10,12-13,17,24-25H,1-3,5-7H2,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

[(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 472.55 g/mol, XLogP of -0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).