4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid

C9H14N6O6 — CID 23620357

IUPAC4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid
SMILESNC(=O)N[C@@H](CC(=O)O)C(=O)O.NC(=O)c1[nH]cnc1N
InChIInChI=1S/C5H8N2O5.C4H6N4O/c6-5(12)7-2(4(10)11)1-3(8)9;5-3-2(4(6)9)7-1-8-3/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);1H,5H2,(H2,6,9)(H,7,8)/t2-;/m0./s1
InChIKeyJGRWIMRUWDIMOX-DKWTVANSSA-N
MW302.25 g/mol
LogP-2.33
Rot. Bonds5

About 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid

4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid (PubChem CID 23620357) has the molecular formula C9H14N6O6 and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid.

Molecular Properties

Compound Name4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid
PubChem CID23620357
Molecular FormulaC9H14N6O6
Molecular Weight302.25 g/mol
Exact Mass302.10
IUPAC Name4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid
SMILESNC(=O)N[C@@H](CC(=O)O)C(=O)O.NC(=O)c1[nH]cnc1N
InChIInChI=1S/C5H8N2O5.C4H6N4O/c6-5(12)7-2(4(10)11)1-3(8)9;5-3-2(4(6)9)7-1-8-3/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);1H,5H2,(H2,6,9)(H,7,8)/t2-;/m0./s1
InChIKeyJGRWIMRUWDIMOX-DKWTVANSSA-N
XLogP-2.33
TPSA227.51 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.25
LogP ≤ 5-2.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid?
The IUPAC name of 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid (CID 23620357) is 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid.
What is the SMILES notation for 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid?
The canonical SMILES for 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid is NC(=O)N[C@@H](CC(=O)O)C(=O)O.NC(=O)c1[nH]cnc1N.
What is the InChIKey of 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid?
The InChIKey is JGRWIMRUWDIMOX-DKWTVANSSA-N. The full InChI is InChI=1S/C5H8N2O5.C4H6N4O/c6-5(12)7-2(4(10)11)1-3(8)9;5-3-2(4(6)9)7-1-8-3/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12);1H,5H2,(H2,6,9)(H,7,8)/t2-;/m0./s1.
What are the key properties of 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid?
4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid has a molecular weight of 302.25 g/mol, XLogP of -2.33, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-imidazole-5-carboxamide;(2S)-2-(carbamoylamino)butanedioic acid is sourced from PubChem (CID 23620357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).