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

C16H15F4N7O5S2 — CID 150087951

About [(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 150087951) has the molecular formula C16H15F4N7O5S2 and a molecular weight of 525.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 150087951
• Molecular Formula: C16H15F4N7O5S2
• Molecular Weight: 525.47 g/mol
• Exact Mass: 525.05
• IUPAC Name: [(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(Sc1cc(C(F)(F)F)ccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C16H15F4N7O5S2/c17-10-11(28)7(4-31-34(22,29)30)32-15(10)27-13-9(12(21)24-5-25-13)14(26-27)33-8-3-6(1-2-23-8)16(18,19)20/h1-3,5,7,10-11,15,28H,4H2,(H2,21,24,25)(H2,22,29,30)/t7-,10+,11-,15-/m1/s1
• InChIKey: DSPYCJYEUFPWIN-YRWRXJCHSA-N
• XLogP: 0.79
• TPSA: 181.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	0.79
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-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 150087951) is [(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(Sc1cc(C(F)(F)F)ccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F.

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

The InChIKey is DSPYCJYEUFPWIN-YRWRXJCHSA-N. The full InChI is InChI=1S/C16H15F4N7O5S2/c17-10-11(28)7(4-31-34(22,29)30)32-15(10)27-13-9(12(21)24-5-25-13)14(26-27)33-8-3-6(1-2-23-8)16(18,19)20/h1-3,5,7,10-11,15,28H,4H2,(H2,21,24,25)(H2,22,29,30)/t7-,10+,11-,15-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 525.47 g/mol, XLogP of 0.79, 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-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 150087951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).