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

C17H31N11O10 — CID 11444210

IUPACtris(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.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H4N2O4.3C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;3*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);3*2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyZTLDEBFDMRSZBQ-UHFFFAOYSA-N
MW549.50 g/mol
LogP-4.55
Rot. Bonds7

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

tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 11444210) has the molecular formula C17H31N11O10 and a molecular weight of 549.50 g/mol. Its IUPAC name is tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Nametris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID11444210
Molecular FormulaC17H31N11O10
Molecular Weight549.50 g/mol
Exact Mass549.23
IUPAC Nametris(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.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H4N2O4.3C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;3*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);3*2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyZTLDEBFDMRSZBQ-UHFFFAOYSA-N
XLogP-4.55
TPSA374.25 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 5-4.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 11444210) is tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for tris(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.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is ZTLDEBFDMRSZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.3C4H9N3O2/c8-3-1-2(4(9)10)6-5(11)7-3;3*1-7(4(5)6)2-3(8)9/h1H,(H,9,10)(H2,6,7,8,11);3*2H2,1H3,(H3,5,6)(H,8,9).
What are the key properties of tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 549.50 g/mol, XLogP of -4.55, 7 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 11444210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).