[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium

C18H20N7O4+ — CID 54344935

IUPAC[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium
SMILES[H]/N=C(\N)c1ccc(-c2nc3ncn(CC(=O)[N+](C)(C)C(=O)OC)c(=O)c3[nH]2)cc1
InChIInChI=1S/C18H19N7O4/c1-25(2,18(28)29-3)12(26)8-24-9-21-16-13(17(24)27)22-15(23-16)11-6-4-10(5-7-11)14(19)20/h4-7,9H,8H2,1-3H3,(H3-,19,20,22,23,27)/p+1
InChIKeyJRCJDKUFOOWLLJ-UHFFFAOYSA-O
MW398.40 g/mol
LogP0.44
Rot. Bonds4

About [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium

[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium (PubChem CID 54344935) has the molecular formula C18H20N7O4+ and a molecular weight of 398.40 g/mol. Its IUPAC name is [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium.

Molecular Properties

Compound Name[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium
PubChem CID54344935
Molecular FormulaC18H20N7O4+
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium
SMILES[H]/N=C(\N)c1ccc(-c2nc3ncn(CC(=O)[N+](C)(C)C(=O)OC)c(=O)c3[nH]2)cc1
InChIInChI=1S/C18H19N7O4/c1-25(2,18(28)29-3)12(26)8-24-9-21-16-13(17(24)27)22-15(23-16)11-6-4-10(5-7-11)14(19)20/h4-7,9H,8H2,1-3H3,(H3-,19,20,22,23,27)/p+1
InChIKeyJRCJDKUFOOWLLJ-UHFFFAOYSA-O
XLogP0.44
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium 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

methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate
CID 22077588
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
methyl 2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboxylate
CID 25179835
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
methyl 2-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]-2-oxopiperazin-1-yl]acetate
CID 19419735
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
methyl 5-[2-(4-carbamimidoylphenyl)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]pentanoate
CID 22077582
3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376380
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608

Frequently Asked Questions

What is the IUPAC name of [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium?
The IUPAC name of [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium (CID 54344935) is [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium.
What is the SMILES notation for [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium?
The canonical SMILES for [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium is [H]/N=C(\N)c1ccc(-c2nc3ncn(CC(=O)[N+](C)(C)C(=O)OC)c(=O)c3[nH]2)cc1.
What is the InChIKey of [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium?
The InChIKey is JRCJDKUFOOWLLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N7O4/c1-25(2,18(28)29-3)12(26)8-24-9-21-16-13(17(24)27)22-15(23-16)11-6-4-10(5-7-11)14(19)20/h4-7,9H,8H2,1-3H3,(H3-,19,20,22,23,27)/p+1.
What are the key properties of [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium?
[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium has a molecular weight of 398.40 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium is sourced from PubChem (CID 54344935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).