(3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid

C21H25N4O8P — CID 21158111

About (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid

(3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid (PubChem CID 21158111) has the molecular formula C21H25N4O8P and a molecular weight of 492.43 g/mol. Its IUPAC name is (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid.

Molecular Properties

• Compound Name: (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
• PubChem CID: 21158111
• Molecular Formula: C21H25N4O8P
• Molecular Weight: 492.43 g/mol
• Exact Mass: 492.14
• IUPAC Name: (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
• SMILES: COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cnc3cnccc32)C(O)C1O
• InChI: InChI=1S/C21H25N4O8P/c1-31-21(28)14(9-13-5-3-2-4-6-13)24-34(29,30)32-11-17-18(26)19(27)20(33-17)25-12-23-15-10-22-8-7-16(15)25/h2-8,10,12,14,17-20,26-27H,9,11H2,1H3,(H2,24,29,30)/t14-,17?,18?,19?,20?/m0/s1
• InChIKey: PJPTZSVWSOTKNP-WMLOPIRWSA-N
• XLogP: 0.54
• TPSA: 165.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
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 (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

The IUPAC name of (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid (CID 21158111) is (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid.

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

The canonical SMILES for (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid is COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cnc3cnccc32)C(O)C1O.

What is the InChIKey of (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid?

The InChIKey is PJPTZSVWSOTKNP-WMLOPIRWSA-N. The full InChI is InChI=1S/C21H25N4O8P/c1-31-21(28)14(9-13-5-3-2-4-6-13)24-34(29,30)32-11-17-18(26)19(27)20(33-17)25-12-23-15-10-22-8-7-16(15)25/h2-8,10,12,14,17-20,26-27H,9,11H2,1H3,(H2,24,29,30)/t14-,17?,18?,19?,20?/m0/s1.

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

(3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid has a molecular weight of 492.43 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl)methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 21158111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).