2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid

C18H19N7O5 — CID 67806188

IUPAC2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(CC(=O)N(C)CC(=O)O)c(=O)n3C)cc1
InChIInChI=1S/C18H19N7O5/c1-23(8-12(27)28)11(26)7-25-17(29)13-16(24(2)18(25)30)22-15(21-13)10-5-3-9(4-6-10)14(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,21,22)(H,27,28)
InChIKeyVTEDLMPCGVWKAU-UHFFFAOYSA-N
MW413.39 g/mol
LogP-1.08
Rot. Bonds6

About 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid

2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid (PubChem CID 67806188) has the molecular formula C18H19N7O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid
PubChem CID67806188
Molecular FormulaC18H19N7O5
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(CC(=O)N(C)CC(=O)O)c(=O)n3C)cc1
InChIInChI=1S/C18H19N7O5/c1-23(8-12(27)28)11(26)7-25-17(29)13-16(24(2)18(25)30)22-15(21-13)10-5-3-9(4-6-10)14(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,21,22)(H,27,28)
InChIKeyVTEDLMPCGVWKAU-UHFFFAOYSA-N
XLogP-1.08
TPSA180.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
CID 19419720
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538
[2-[8-(4-carbamimidoylphenyl)-6-oxo-7H-purin-1-yl]acetyl]-methoxycarbonyl-dimethylazanium
CID 54344935
5-[8-(4-carbamimidoylphenyl)-9-cyclohexyl-3-methyl-2,6-dioxopurin-1-yl]pentanoic acid;dihydrobromide
CID 22077652
2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
CID 91174450
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
CID 6447879
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 22098236
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid (CID 67806188) is 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid is [H]/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(CC(=O)N(C)CC(=O)O)c(=O)n3C)cc1.
What is the InChIKey of 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid?
The InChIKey is VTEDLMPCGVWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O5/c1-23(8-12(27)28)11(26)7-25-17(29)13-16(24(2)18(25)30)22-15(21-13)10-5-3-9(4-6-10)14(19)20/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,21,22)(H,27,28).
What are the key properties of 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid?
2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid has a molecular weight of 413.39 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 67806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).