[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid

C21H27N6O7P — CID 175675925

About [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid

[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid (PubChem CID 175675925) has the molecular formula C21H27N6O7P and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
• PubChem CID: 175675925
• Molecular Formula: C21H27N6O7P
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H27N6O7P/c1-23-20(30)13(9-12-5-3-2-4-6-12)26-35(31,32)33-10-15-17(28)18(29)21(34-15)27-11-25-16-14(27)7-8-24-19(16)22/h2-8,11,13,15,17-18,21,28-29H,9-10H2,1H3,(H2,22,24)(H,23,30)(H2,26,31,32)/t13-,15+,17+,18+,21+/m0/s1
• InChIKey: SEFLMYOTEKPFNS-HXLNDQMISA-N
• XLogP: -0.30
• TPSA: 194.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	-0.30
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,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid (CID 175675925) is [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid is CNC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

The InChIKey is SEFLMYOTEKPFNS-HXLNDQMISA-N. The full InChI is InChI=1S/C21H27N6O7P/c1-23-20(30)13(9-12-5-3-2-4-6-12)26-35(31,32)33-10-15-17(28)18(29)21(34-15)27-11-25-16-14(27)7-8-24-19(16)22/h2-8,11,13,15,17-18,21,28-29H,9-10H2,1H3,(H2,22,24)(H,23,30)(H2,26,31,32)/t13-,15+,17+,18+,21+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid has a molecular weight of 506.46 g/mol, XLogP of -0.30, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 175675925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).