UB1

3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid

Created: 2007-09-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count1
Bond Count40
Aromatic Bond Count5
2D diagram of UB1
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Chemical Component Summary

Name3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-4,5-dibromo-thiophene-2-carboxylic acid
FormulaC14 H13 Br2 N3 O6 S
Molecular Weight511.143
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Brc1c(c(sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C
SMILESCACTVS3.341CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
SMILESOpenEye OEToolkits1.5.0CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N
Canonical SMILESCACTVS3.341 CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)C[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C14H13Br2N3O6S/c1-5-2-18(4-7(17)12(21)22)14(25)19(11(5)20)3-6-8(15)10(16)26-9(6)13(23)24/h2,7H,3-4,17H2,1H3,(H,21,22)(H,23,24)/t7-/m0/s1
InChIKeyInChI1.03 VDFYFXPYXBDMBE-ZETCQYMHSA-N

Related Resource References

Resource NameReference
PubChem 16124969
ChEMBL CHEMBL220822