[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H15N6O13P3S — CID 174003605

About [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174003605) has the molecular formula C9H15N6O13P3S and a molecular weight of 540.24 g/mol. Its IUPAC name is [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174003605
• Molecular Formula: C9H15N6O13P3S
• Molecular Weight: 540.24 g/mol
• Exact Mass: 539.96
• IUPAC Name: [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: [N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=S)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H15N6O13P3S/c10-4-1-2-15(8(32)12-4)7-5(16)6(17)9(26-7,13-14-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5-7,16-17H,3H2,(H,21,22)(H,23,24)(H2,10,12,32)(H2,18,19,20)/t5-,6+,7+,9?/m0/s1
• InChIKey: HIHCRZOUSOVNLY-VAMDACQBSA-N
• XLogP: -0.20
• TPSA: 302.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.24
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174003605) is [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=S)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HIHCRZOUSOVNLY-VAMDACQBSA-N. The full InChI is InChI=1S/C9H15N6O13P3S/c10-4-1-2-15(8(32)12-4)7-5(16)6(17)9(26-7,13-14-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5-7,16-17H,3H2,(H,21,22)(H,23,24)(H2,10,12,32)(H2,18,19,20)/t5-,6+,7+,9?/m0/s1.

What are the key properties of [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 540.24 g/mol, XLogP of -0.20, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174003605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).