[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium

C9H16N7O4+ — CID 137082230

IUPAC[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
SMILESCC(Cn1cnc2c(=O)[nH]c(N)nc21)NC[N+](O)(O)O
InChIInChI=1S/C9H15N7O4/c1-5(12-4-16(18,19)20)2-15-3-11-6-7(15)13-9(10)14-8(6)17/h3,5,12,18-20H,2,4H2,1H3,(H2-,10,13,14,17)/p+1
InChIKeyAIGWTLDLQCOBPK-UHFFFAOYSA-O
MW286.27 g/mol
LogP-1.38
Rot. Bonds5

About [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium

[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium (PubChem CID 137082230) has the molecular formula C9H16N7O4+ and a molecular weight of 286.27 g/mol. Its IUPAC name is [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium.

Molecular Properties

Compound Name[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
PubChem CID137082230
Molecular FormulaC9H16N7O4+
Molecular Weight286.27 g/mol
Exact Mass286.13
IUPAC Name[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
SMILESCC(Cn1cnc2c(=O)[nH]c(N)nc21)NC[N+](O)(O)O
InChIInChI=1S/C9H15N7O4/c1-5(12-4-16(18,19)20)2-15-3-11-6-7(15)13-9(10)14-8(6)17/h3,5,12,18-20H,2,4H2,1H3,(H2-,10,13,14,17)/p+1
InChIKeyAIGWTLDLQCOBPK-UHFFFAOYSA-O
XLogP-1.38
TPSA162.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
CID 168886419
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium?
The IUPAC name of [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium (CID 137082230) is [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium.
What is the SMILES notation for [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium?
The canonical SMILES for [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium is CC(Cn1cnc2c(=O)[nH]c(N)nc21)NC[N+](O)(O)O.
What is the InChIKey of [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium?
The InChIKey is AIGWTLDLQCOBPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N7O4/c1-5(12-4-16(18,19)20)2-15-3-11-6-7(15)13-9(10)14-8(6)17/h3,5,12,18-20H,2,4H2,1H3,(H2-,10,13,14,17)/p+1.
What are the key properties of [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium?
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium has a molecular weight of 286.27 g/mol, XLogP of -1.38, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium is sourced from PubChem (CID 137082230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).