(Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide

C12H20N6O10 — CID 135528861

About (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide

(Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide (PubChem CID 135528861) has the molecular formula C12H20N6O10 and a molecular weight of 408.32 g/mol. Its IUPAC name is (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
• PubChem CID: 135528861
• Molecular Formula: C12H20N6O10
• Molecular Weight: 408.32 g/mol
• Exact Mass: 408.12
• IUPAC Name: (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
• SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O.N[C@@H](C/[N+]([O-])=N/O)C(=O)O
• InChI: InChI=1S/C9H13N3O6.C3H7N3O4/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9;4-2(3(7)8)1-6(10)5-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16);2,9H,1,4H2,(H,7,8)/b;6-5-/t3-,5-,6-,9-;2-/m10/s1
• InChIKey: IMARZNZJDZIDQZ-APTWJFNVSA-N
• XLogP: -3.95
• TPSA: 273.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	408.32
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide?

The IUPAC name of (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide (CID 135528861) is (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide.

What is the SMILES notation for (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide?

The canonical SMILES for (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide is NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O.N[C@@H](C/[N+]([O-])=N/O)C(=O)O.

What is the InChIKey of (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide?

The InChIKey is IMARZNZJDZIDQZ-APTWJFNVSA-N. The full InChI is InChI=1S/C9H13N3O6.C3H7N3O4/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9;4-2(3(7)8)1-6(10)5-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16);2,9H,1,4H2,(H,7,8)/b;6-5-/t3-,5-,6-,9-;2-/m10/s1.

What are the key properties of (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide?

(Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide has a molecular weight of 408.32 g/mol, XLogP of -3.95, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide is sourced from PubChem (CID 135528861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).