(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium

C9H12N5O3+ — CID 78172246

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCO)N=2
InChIInChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/p+1/b10-8+
InChIKeyYDQSSTLINDVBCN-CSKARUKUSA-O
MW238.23 g/mol
LogP-5.23
Rot. Bonds2

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium (PubChem CID 78172246) has the molecular formula C9H12N5O3+ and a molecular weight of 238.23 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
PubChem CID78172246
Molecular FormulaC9H12N5O3+
Molecular Weight238.23 g/mol
Exact Mass238.09
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCO)N=2
InChIInChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/p+1/b10-8+
InChIKeyYDQSSTLINDVBCN-CSKARUKUSA-O
XLogP-5.23
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-5.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium 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

Dimethylpropylxanthine
CID 129735825
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(4-hydroxybutan-2-yl)azanium
CID 44510027
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-methylpropyl)azanium
CID 73328648
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
CID 74415293
8-(2-hydroxyethylamino)-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78168861
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-ethylazanium
CID 78175514
Butyl-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 78175516
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
1,3-Diethylpurin-9-ium-2,6,8-trione
CID 133609838
8-(2-Hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
CID 156595417
2-hydroxy-N-(1-methyl-4-methylimino-2,6-dioxo-1,3-diazinan-5-ylidene)acetamide
CID 178186978

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium (CID 78172246) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium is Cn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCO)N=2.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium?
The InChIKey is YDQSSTLINDVBCN-CSKARUKUSA-O. The full InChI is InChI=1S/C9H11N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3/p+1/b10-8+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium has a molecular weight of 238.23 g/mol, XLogP of -5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-hydroxyethyl)azanium is sourced from PubChem (CID 78172246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).