[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid

C15H21N6O8P — CID 67202491

About [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid

[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid (PubChem CID 67202491) has the molecular formula C15H21N6O8P and a molecular weight of 444.34 g/mol. Its IUPAC name is [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid
• PubChem CID: 67202491
• Molecular Formula: C15H21N6O8P
• Molecular Weight: 444.34 g/mol
• Exact Mass: 444.12
• IUPAC Name: [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N(C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)CC1O)P(=O)(O)O
• InChI: InChI=1S/C15H21N6O8P/c16-9(3-8-5-17-7-18-8)14(24)21(30(26,27)28)6-11-10(22)4-13(29-11)20-2-1-12(23)19-15(20)25/h1-2,5,7,9-11,13,22H,3-4,6,16H2,(H,17,18)(H,19,23,25)(H2,26,27,28)/t9-,10?,11-,13-/m0/s1
• InChIKey: PFVYQJUKMKHFII-KIHYYIAASA-N
• XLogP: -2.60
• TPSA: 216.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid?

The IUPAC name of [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid (CID 67202491) is [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid.

What is the SMILES notation for [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid?

The canonical SMILES for [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N(C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)CC1O)P(=O)(O)O.

What is the InChIKey of [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid?

The InChIKey is PFVYQJUKMKHFII-KIHYYIAASA-N. The full InChI is InChI=1S/C15H21N6O8P/c16-9(3-8-5-17-7-18-8)14(24)21(30(26,27)28)6-11-10(22)4-13(29-11)20-2-1-12(23)19-15(20)25/h1-2,5,7,9-11,13,22H,3-4,6,16H2,(H,17,18)(H,19,23,25)(H2,26,27,28)/t9-,10?,11-,13-/m0/s1.

What are the key properties of [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid?

[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid has a molecular weight of 444.34 g/mol, XLogP of -2.60, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid is sourced from PubChem (CID 67202491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).