[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide

C9H13N5O4 — CID 89078885

IUPAC[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide
SMILES[N-]=[NH+]NCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H13N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,14H,1-2,4,10H2,(H3-,11,12,13,16,17)
InChIKeyFXNRIVZJMRYYNV-UHFFFAOYSA-N
MW255.23 g/mol
LogP-2.86
Rot. Bonds6

About [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide

[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide (PubChem CID 89078885) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide.

Molecular Properties

Compound Name[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide
PubChem CID89078885
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide
SMILES[N-]=[NH+]NCc1cc(=O)c(O)c(C(=O)NCCN)o1
InChIInChI=1S/C9H13N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,14H,1-2,4,10H2,(H3-,11,12,13,16,17)
InChIKeyFXNRIVZJMRYYNV-UHFFFAOYSA-N
XLogP-2.86
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide?
The IUPAC name of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide (CID 89078885) is [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide.
What is the SMILES notation for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide?
The canonical SMILES for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide is [N-]=[NH+]NCc1cc(=O)c(O)c(C(=O)NCCN)o1.
What is the InChIKey of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide?
The InChIKey is FXNRIVZJMRYYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-1-2-12-9(17)8-7(16)6(15)3-5(18-8)4-13-14-11/h3,14H,1-2,4,10H2,(H3-,11,12,13,16,17).
What are the key properties of [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide?
[[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide has a molecular weight of 255.23 g/mol, XLogP of -2.86, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2-aminoethylcarbamoyl)-5-hydroxy-4-oxopyran-2-yl]methylamino]azaniumylideneazanide is sourced from PubChem (CID 89078885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).