[(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H24N5O12P — CID 10458529

About [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 10458529) has the molecular formula C15H24N5O12P and a molecular weight of 497.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 10458529
• Molecular Formula: C15H24N5O12P
• Molecular Weight: 497.35 g/mol
• Exact Mass: 497.12
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N/C=N/[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H24N5O12P/c16-12(26)7-13(17-3-18-14-10(24)8(22)5(1-21)31-14)20(4-19-7)15-11(25)9(23)6(32-15)2-30-33(27,28)29/h3-6,8-11,14-15,21-25H,1-2H2,(H2,16,26)(H,17,18)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
• InChIKey: PFXLCDARODTZLP-KEOHHSTQSA-N
• XLogP: -4.41
• TPSA: 271.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 10458529) is [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N/C=N/[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is PFXLCDARODTZLP-KEOHHSTQSA-N. The full InChI is InChI=1S/C15H24N5O12P/c16-12(26)7-13(17-3-18-14-10(24)8(22)5(1-21)31-14)20(4-19-7)15-11(25)9(23)6(32-15)2-30-33(27,28)29/h3-6,8-11,14-15,21-25H,1-2H2,(H2,16,26)(H,17,18)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 497.35 g/mol, XLogP of -4.41, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(E)-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).