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

C15H17ClN6O7S2 — CID 134500446

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

[(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500446) has the molecular formula C15H17ClN6O7S2 and a molecular weight of 492.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]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-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 134500446
• Molecular Formula: C15H17ClN6O7S2
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.03
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(SCc1ccc(Cl)o1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H17ClN6O7S2/c16-8-2-1-6(28-8)4-30-14-9-12(17)19-5-20-13(9)22(21-14)15-11(24)10(23)7(29-15)3-27-31(18,25)26/h1-2,5,7,10-11,15,23-24H,3-4H2,(H2,17,19,20)(H2,18,25,26)/t7-,10-,11-,15-/m1/s1
• InChIKey: WJAOGVGHJBDIKK-YPKZDWGUSA-N
• XLogP: -0.21
• TPSA: 201.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]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-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500446) is [(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]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-[(5-chlorofuran-2-yl)methylsulfanyl]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-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(SCc1ccc(Cl)o1)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-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is WJAOGVGHJBDIKK-YPKZDWGUSA-N. The full InChI is InChI=1S/C15H17ClN6O7S2/c16-8-2-1-6(28-8)4-30-14-9-12(17)19-5-20-13(9)22(21-14)15-11(24)10(23)7(29-15)3-27-31(18,25)26/h1-2,5,7,10-11,15,23-24H,3-4H2,(H2,17,19,20)(H2,18,25,26)/t7-,10-,11-,15-/m1/s1.

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

[(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 492.92 g/mol, XLogP of -0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).