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

C15H15FN8O7S2 — CID 153295392

About [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-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-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 153295392) has the molecular formula C15H15FN8O7S2 and a molecular weight of 502.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-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-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 153295392
• Molecular Formula: C15H15FN8O7S2
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.05
• IUPAC Name: [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
• SMILES: Nc1ncnc2c1c(Sc1ccc([N+](=O)[O-])cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C15H15FN8O7S2/c16-10-11(25)7(4-30-33(18,28)29)31-15(10)23-13-9(12(17)20-5-21-13)14(22-23)32-8-2-1-6(3-19-8)24(26)27/h1-3,5,7,10-11,15,25H,4H2,(H2,17,20,21)(H2,18,28,29)/t7-,10+,11-,15-/m1/s1
• InChIKey: AJRJPPKWTNOSMI-YRWRXJCHSA-N
• XLogP: -0.32
• TPSA: 224.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-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-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 153295392) is [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-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-nitro-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-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(Sc1ccc([N+](=O)[O-])cn1)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-[(5-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?

The InChIKey is AJRJPPKWTNOSMI-YRWRXJCHSA-N. The full InChI is InChI=1S/C15H15FN8O7S2/c16-10-11(25)7(4-30-33(18,28)29)31-15(10)23-13-9(12(17)20-5-21-13)14(22-23)32-8-2-1-6(3-19-8)24(26)27/h1-3,5,7,10-11,15,25H,4H2,(H2,17,20,21)(H2,18,28,29)/t7-,10+,11-,15-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-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-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 502.47 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 153295392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).