[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane

C18H25N6O7PS — CID 158477579

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane (PubChem CID 158477579) has the molecular formula C18H25N6O7PS and a molecular weight of 500.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
• PubChem CID: 158477579
• Molecular Formula: C18H25N6O7PS
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.12
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)NCc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.S
• InChI: InChI=1S/C18H23N6O7P.H2S/c1-18(27)13(25)11(8-30-32(28,29)21-7-10-5-3-2-4-6-10)31-16(18)24-9-20-12-14(24)22-17(19)23-15(12)26;/h2-6,9,11,13,16,25,27H,7-8H2,1H3,(H2,21,28,29)(H3,19,22,23,26);1H2/t11-,13-,16-,18-;/m1./s1
• InChIKey: HHCVUMCQLTYATK-SUCYFWLTSA-N
• XLogP: -0.27
• TPSA: 197.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane (CID 158477579) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)NCc2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.S.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane?

The InChIKey is HHCVUMCQLTYATK-SUCYFWLTSA-N. The full InChI is InChI=1S/C18H23N6O7P.H2S/c1-18(27)13(25)11(8-30-32(28,29)21-7-10-5-3-2-4-6-10)31-16(18)24-9-20-12-14(24)22-17(19)23-15(12)26;/h2-6,9,11,13,16,25,27H,7-8H2,1H3,(H2,21,28,29)(H3,19,22,23,26);1H2/t11-,13-,16-,18-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane?

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane has a molecular weight of 500.47 g/mol, XLogP of -0.27, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane is sourced from PubChem (CID 158477579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).