3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

C10H15N4O8PS — CID 70385978

About 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate

3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (PubChem CID 70385978) has the molecular formula C10H15N4O8PS and a molecular weight of 382.29 g/mol. Its IUPAC name is 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
• PubChem CID: 70385978
• Molecular Formula: C10H15N4O8PS
• Molecular Weight: 382.29 g/mol
• Exact Mass: 382.03
• IUPAC Name: 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H]1O.S=c1nc[nH]c2nc[nH]c12
• InChI: InChI=1S/C5H4N4S.C5H11O8P/c10-5-3-4(7-1-6-3)8-2-9-5;6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h1-2H,(H2,6,7,8,9,10);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
• InChIKey: WGWBSQIYGCBFHD-NWHVNECISA-N
• XLogP: -1.45
• TPSA: 194.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.29
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The IUPAC name of 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate (CID 70385978) is 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate.

What is the SMILES notation for 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The canonical SMILES for 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H]1O.S=c1nc[nH]c2nc[nH]c12.

What is the InChIKey of 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

The InChIKey is WGWBSQIYGCBFHD-NWHVNECISA-N. The full InChI is InChI=1S/C5H4N4S.C5H11O8P/c10-5-3-4(7-1-6-3)8-2-9-5;6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h1-2H,(H2,6,7,8,9,10);2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1.

What are the key properties of 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate?

3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate has a molecular weight of 382.29 g/mol, XLogP of -1.45, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 70385978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).