[(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

C16H18FN7O5S2 — CID 152548667

About [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

[(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 152548667) has the molecular formula C16H18FN7O5S2 and a molecular weight of 471.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 152548667
• Molecular Formula: C16H18FN7O5S2
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.08
• IUPAC Name: [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Cc1ccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)nc1
• InChI: InChI=1S/C16H18FN7O5S2/c1-7-2-3-9(20-4-7)30-15-10-13(18)21-6-22-14(10)24(23-15)16-11(17)12(25)8(29-16)5-28-31(19,26)27/h2-4,6,8,11-12,16,25H,5H2,1H3,(H2,18,21,22)(H2,19,26,27)/t8-,11+,12-,16-/m1/s1
• InChIKey: YNACTGBGVODYGI-DGHXPGOUSA-N
• XLogP: 0.08
• TPSA: 181.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The IUPAC name of [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 152548667) is [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The canonical SMILES for [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is Cc1ccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)nc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is YNACTGBGVODYGI-DGHXPGOUSA-N. The full InChI is InChI=1S/C16H18FN7O5S2/c1-7-2-3-9(20-4-7)30-15-10-13(18)21-6-22-14(10)24(23-15)16-11(17)12(25)8(29-16)5-28-31(19,26)27/h2-4,6,8,11-12,16,25H,5H2,1H3,(H2,18,21,22)(H2,19,26,27)/t8-,11+,12-,16-/m1/s1.

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

[(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 471.50 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 152548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).