[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid

C16H23N6O8P — CID 67202112

IUPAC[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C16H23N6O8P/c1-17-10(4-9-6-18-8-19-9)15(25)21-31(27,28)29-7-12-11(23)5-14(30-12)22-3-2-13(24)20-16(22)26/h2-3,6,8,10-12,14,17,23H,4-5,7H2,1H3,(H,18,19)(H,20,24,26)(H2,21,25,27,28)/t10-,11-,12+,14+/m0/s1
InChIKeyCTEFSZOGUUZMOM-CIQGVGRVSA-N
MW458.37 g/mol
LogP-2.03
Rot. Bonds9

About [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid (PubChem CID 67202112) has the molecular formula C16H23N6O8P and a molecular weight of 458.37 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid
PubChem CID67202112
Molecular FormulaC16H23N6O8P
Molecular Weight458.37 g/mol
Exact Mass458.13
IUPAC Name[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C16H23N6O8P/c1-17-10(4-9-6-18-8-19-9)15(25)21-31(27,28)29-7-12-11(23)5-14(30-12)22-3-2-13(24)20-16(22)26/h2-3,6,8,10-12,14,17,23H,4-5,7H2,1H3,(H,18,19)(H,20,24,26)(H2,21,25,27,28)/t10-,11-,12+,14+/m0/s1
InChIKeyCTEFSZOGUUZMOM-CIQGVGRVSA-N
XLogP-2.03
TPSA200.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid?
The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid (CID 67202112) is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid?
The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid is CN[C@@H](Cc1cnc[nH]1)C(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid?
The InChIKey is CTEFSZOGUUZMOM-CIQGVGRVSA-N. The full InChI is InChI=1S/C16H23N6O8P/c1-17-10(4-9-6-18-8-19-9)15(25)21-31(27,28)29-7-12-11(23)5-14(30-12)22-3-2-13(24)20-16(22)26/h2-3,6,8,10-12,14,17,23H,4-5,7H2,1H3,(H,18,19)(H,20,24,26)(H2,21,25,27,28)/t10-,11-,12+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid?
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid has a molecular weight of 458.37 g/mol, XLogP of -2.03, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid is sourced from PubChem (CID 67202112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).