[[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

C11H15N4O9P — CID 54335023

About [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

[[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (PubChem CID 54335023) has the molecular formula C11H15N4O9P and a molecular weight of 378.23 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
• PubChem CID: 54335023
• Molecular Formula: C11H15N4O9P
• Molecular Weight: 378.23 g/mol
• Exact Mass: 378.06
• IUPAC Name: [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
• SMILES: Nc1cc2c(ncn2[C@@H]2O[C@H](C(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C11H15N4O9P/c12-4-1-3-5(9(18)14-4)13-2-15(3)10-7(17)6(16)8(23-10)11(19)24-25(20,21)22/h1-2,6-8,10-11,16-17,19H,(H3,12,14,18)(H2,20,21,22)/t6-,7-,8-,10+,11?/m0/s1
• InChIKey: TUVVHJPMRRVENX-BLOZPXSGSA-N
• XLogP: -2.65
• TPSA: 213.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.23
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?

The IUPAC name of [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (CID 54335023) is [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?

The canonical SMILES for [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is Nc1cc2c(ncn2[C@@H]2O[C@H](C(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?

The InChIKey is TUVVHJPMRRVENX-BLOZPXSGSA-N. The full InChI is InChI=1S/C11H15N4O9P/c12-4-1-3-5(9(18)14-4)13-2-15(3)10-7(17)6(16)8(23-10)11(19)24-25(20,21)22/h1-2,6-8,10-11,16-17,19H,(H3,12,14,18)(H2,20,21,22)/t6-,7-,8-,10+,11?/m0/s1.

What are the key properties of [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?

[[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate has a molecular weight of 378.23 g/mol, XLogP of -2.65, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is sourced from PubChem (CID 54335023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).