P1J

N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine

Created:2019-07-23
Last modified:  2020-04-01

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Chemical Details

Formal Charge0
Atom Count25
Chiral Atom Count0
Bond Count25
Aromatic Bond Count0
2D diagram of P1J

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Chemical Component Summary

NameN-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoic acid
FormulaC8 H9 N3 O5
Molecular Weight227.174
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
SMILESCACTVS3.385OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
SMILESOpenEye OEToolkits2.0.7C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
InChIInChI1.03 InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
InChIKeyInChI1.03 HLVBXSGXJVQJGW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 5292555, 1272738