3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione

C10H13N4O3+ — CID 74331618

IUPAC3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione
SMILESCOCCC[N+]1=C2N=CN=C2C(=O)N(C)C1=O
InChIInChI=1S/C10H13N4O3/c1-13-9(15)7-8(12-6-11-7)14(10(13)16)4-3-5-17-2/h6H,3-5H2,1-2H3/q+1
InChIKeyHZQZYSNGOOWUCE-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.49
Rot. Bonds4

About 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione

3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione (PubChem CID 74331618) has the molecular formula C10H13N4O3+ and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione
PubChem CID74331618
Molecular FormulaC10H13N4O3+
Molecular Weight237.24 g/mol
Exact Mass237.10
IUPAC Name3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione
SMILESCOCCC[N+]1=C2N=CN=C2C(=O)N(C)C1=O
InChIInChI=1S/C10H13N4O3/c1-13-9(15)7-8(12-6-11-7)14(10(13)16)4-3-5-17-2/h6H,3-5H2,1-2H3/q+1
InChIKeyHZQZYSNGOOWUCE-UHFFFAOYSA-N
XLogP-0.49
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione 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

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dihydropropoxymethyl-guanine
CID 129644143
1,8-Dipropylpurine-2,6-dione
CID 18936627
1-Propylpurine-2,6-dione
CID 70421029
1-Ethylpurine-2,6-dione
CID 73200787
1-(3-Hydroxypropyl)purine-2,6-dione
CID 152047013
1-Propan-2-ylpurine-2,6-dione
CID 18755244
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
1,3-Dimethylpurin-3-ium-2,6-dione
CID 44483237
8-(Methoxymethyl)-1-methyl-3-(2-methylpropyl)purin-3-ium-2,6-dione
CID 44483248
3-Isobutyl-1-methylxanthine; Isobutylmethylxanthine
CID 44483258
1,3-Dipropylpurin-3-ium-2,6-dione
CID 45039100

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione?
The IUPAC name of 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione (CID 74331618) is 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione?
The canonical SMILES for 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione is COCCC[N+]1=C2N=CN=C2C(=O)N(C)C1=O.
What is the InChIKey of 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione?
The InChIKey is HZQZYSNGOOWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O3/c1-13-9(15)7-8(12-6-11-7)14(10(13)16)4-3-5-17-2/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione?
3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione has a molecular weight of 237.24 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methylpurin-3-ium-2,6-dione is sourced from PubChem (CID 74331618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).