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

C11H14F2N6O6S2 — CID 148769034

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

[(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 148769034) has the molecular formula C11H14F2N6O6S2 and a molecular weight of 428.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)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-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 148769034
• Molecular Formula: C11H14F2N6O6S2
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.04
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(SC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H14F2N6O6S2/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/s1
• InChIKey: OIAOIFZYVKNUHS-BHBWVORQSA-N
• XLogP: -1.44
• TPSA: 188.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)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-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 148769034) is [(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)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-(difluoromethylsulfanyl)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-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(SC(F)F)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-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is OIAOIFZYVKNUHS-BHBWVORQSA-N. The full InChI is InChI=1S/C11H14F2N6O6S2/c12-11(13)26-9-4-7(14)16-2-17-8(4)19(18-9)10-6(21)5(20)3(25-10)1-24-27(15,22)23/h2-3,5-6,10-11,20-21H,1H2,(H2,14,16,17)(H2,15,22,23)/t3-,5-,6-,10-/m1/s1.

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

[(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 428.40 g/mol, XLogP of -1.44, 6 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-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 148769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).