bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C13H22N8O8 — CID 131724698

IUPACbis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H4N2O4.2C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;2*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);2*2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyGXOVNFWJVJXGGS-UHFFFAOYSA-N
MW418.37 g/mol
LogP-3.45
Rot. Bonds5

About bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid

bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 131724698) has the molecular formula C13H22N8O8 and a molecular weight of 418.37 g/mol. Its IUPAC name is bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namebis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID131724698
Molecular FormulaC13H22N8O8
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Namebis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H4N2O4.2C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;2*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);2*2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyGXOVNFWJVJXGGS-UHFFFAOYSA-N
XLogP-3.45
TPSA283.84 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 5-3.45
H-Bond Donors ≤ 59
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

2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-methylamino]butanoic acid
CID 43329670
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
CID 175308633
1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine
CID 67122766
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479

Frequently Asked Questions

What is the IUPAC name of bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 131724698) is bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is GXOVNFWJVJXGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.2C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;2*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);2*2H2,1H3,(H3,5,6)(H,8,9).
What are the key properties of bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 418.37 g/mol, XLogP of -3.45, 5 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 131724698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).