[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate

C10H13FN5O7PS — CID 162360739

About [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 162360739) has the molecular formula C10H13FN5O7PS and a molecular weight of 397.28 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 162360739
• Molecular Formula: C10H13FN5O7PS
• Molecular Weight: 397.28 g/mol
• Exact Mass: 397.03
• IUPAC Name: [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@](O)(F)[C@H]2S)c(=O)[nH]1
• InChI: InChI=1S/C10H13FN5O7PS/c11-10(18)3(1-22-24(19,20)21)23-8(5(10)25)16-2-13-4-6(16)14-9(12)15-7(4)17/h2-3,5,8,18,25H,1H2,(H2,19,20,21)(H3,12,14,15,17)/t3-,5+,8-,10-/m1/s1
• InChIKey: UTUVXFGMMJEJCI-HVDHTTBBSA-N
• XLogP: -1.34
• TPSA: 185.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.28
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate (CID 162360739) is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@](O)(F)[C@H]2S)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is UTUVXFGMMJEJCI-HVDHTTBBSA-N. The full InChI is InChI=1S/C10H13FN5O7PS/c11-10(18)3(1-22-24(19,20)21)23-8(5(10)25)16-2-13-4-6(16)14-9(12)15-7(4)17/h2-3,5,8,18,25H,1H2,(H2,19,20,21)(H3,12,14,15,17)/t3-,5+,8-,10-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 397.28 g/mol, XLogP of -1.34, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 162360739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).