2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid

C12H17N6O9- — CID 73351443

About 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid

2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid (PubChem CID 73351443) has the molecular formula C12H17N6O9- and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid
• PubChem CID: 73351443
• Molecular Formula: C12H17N6O9-
• Molecular Weight: 389.30 g/mol
• Exact Mass: 389.11
• IUPAC Name: 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid
• SMILES: Nc1c(C(=O)NC(CN([O-])N=O)C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H17N6O9/c13-9-6(10(22)15-4(12(23)24)1-18(26)16-25)14-3-17(9)11-8(21)7(20)5(2-19)27-11/h3-5,7-8,11,19-21H,1-2,13H2,(H,15,22)(H,23,24)/q-1/t4?,5-,7-,8-,11-/m1/s1
• InChIKey: AVYSKYFITFLFDS-WEQFEWOPSA-N
• XLogP: -3.26
• TPSA: 235.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	389.30
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid?

The IUPAC name of 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid (CID 73351443) is 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid is Nc1c(C(=O)NC(CN([O-])N=O)C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid?

The InChIKey is AVYSKYFITFLFDS-WEQFEWOPSA-N. The full InChI is InChI=1S/C12H17N6O9/c13-9-6(10(22)15-4(12(23)24)1-18(26)16-25)14-3-17(9)11-8(21)7(20)5(2-19)27-11/h3-5,7-8,11,19-21H,1-2,13H2,(H,15,22)(H,23,24)/q-1/t4?,5-,7-,8-,11-/m1/s1.

What are the key properties of 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid?

2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid has a molecular weight of 389.30 g/mol, XLogP of -3.26, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]-3-[nitroso(oxido)amino]propanoic acid is sourced from PubChem (CID 73351443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).