[hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate

C10H13N4O14P3 — CID 136731271

About [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 136731271) has the molecular formula C10H13N4O14P3 and a molecular weight of 506.15 g/mol. Its IUPAC name is [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136731271
• Molecular Formula: C10H13N4O14P3
• Molecular Weight: 506.15 g/mol
• Exact Mass: 505.96
• IUPAC Name: [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: O=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H](C=O)n1cnc2c(=O)[nH]cnc21
• InChI: InChI=1S/C10H13N4O14P3/c15-1-6(3-25-30(21,22)28-31(23,24)27-29(18,19)20)26-7(2-16)14-5-13-8-9(14)11-4-12-10(8)17/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t6-,7-/m1/s1
• InChIKey: FOMFUVPLGRLZNH-RNFRBKRXSA-N
• XLogP: -1.26
• TPSA: 266.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.15
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate (CID 136731271) is [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate is O=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H](C=O)n1cnc2c(=O)[nH]cnc21.

What is the InChIKey of [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is FOMFUVPLGRLZNH-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13N4O14P3/c15-1-6(3-25-30(21,22)28-31(23,24)27-29(18,19)20)26-7(2-16)14-5-13-8-9(14)11-4-12-10(8)17/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t6-,7-/m1/s1.

What are the key properties of [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 506.15 g/mol, XLogP of -1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136731271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).