3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid

C17H17N7O4 — CID 135548446

IUPAC3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)[nH]c(C(=O)NCCC(=O)O)nc3n2C)cc1
InChIInChI=1S/C17H17N7O4/c1-24-14(9-4-2-8(3-5-9)12(18)19)21-11-15(24)22-13(23-16(11)27)17(28)20-7-6-10(25)26/h2-5H,6-7H2,1H3,(H3,18,19)(H,20,28)(H,25,26)(H,22,23,27)
InChIKeyYTLRTTOOFSNPTK-UHFFFAOYSA-N
MW383.37 g/mol
LogP-0.19
Rot. Bonds6

About 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid

3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid (PubChem CID 135548446) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
PubChem CID135548446
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(=O)[nH]c(C(=O)NCCC(=O)O)nc3n2C)cc1
InChIInChI=1S/C17H17N7O4/c1-24-14(9-4-2-8(3-5-9)12(18)19)21-11-15(24)22-13(23-16(11)27)17(28)20-7-6-10(25)26/h2-5H,6-7H2,1H3,(H3,18,19)(H,20,28)(H,25,26)(H,22,23,27)
InChIKeyYTLRTTOOFSNPTK-UHFFFAOYSA-N
XLogP-0.19
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
CID 19921435
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
CID 22077652
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate
CID 22077588
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid (CID 135548446) is 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(-c2nc3c(=O)[nH]c(C(=O)NCCC(=O)O)nc3n2C)cc1.
What is the InChIKey of 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid?
The InChIKey is YTLRTTOOFSNPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-24-14(9-4-2-8(3-5-9)12(18)19)21-11-15(24)22-13(23-16(11)27)17(28)20-7-6-10(25)26/h2-5H,6-7H2,1H3,(H3,18,19)(H,20,28)(H,25,26)(H,22,23,27).
What are the key properties of 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid?
3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid has a molecular weight of 383.37 g/mol, XLogP of -0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-oxo-1H-purine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 135548446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).