ISDA: 5QB6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D5Y

IUPAC Name: methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc[nH]c(=O)[nH]1

InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

InChI Key: ISAKRJDGNUQOIC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H10 Br N3 O4

Molecular weight: 292.087

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
OpenEye OEToolkits	2.0.6	methyl (2~{S})-2-azanyl-3-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O
InChI	InChI	1.03	InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1
InChIKey	InChI	1.03	SWCNOWRHWSFLMA-YFKPBYRVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](N)CN1C=C(Br)C(=O)NC1=O
SMILES	CACTVS	3.385	COC(=O)[CH](N)CN1C=C(Br)C(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)[C@H](CN1C=C(C(=O)NC1=O)Br)N
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N

Chemical Database Mapping

Database	Reference ID
PubChem	133548248