ISDA: 6PUJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q7S

IUPAC Name: 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

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: C10 H14 N4 O4

Molecular weight: 254.243

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	2.0.7	5-[(~{E})-2-oxidanylidenepropylideneamino]-6-(3-oxidanylpropylamino)-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)([C@H]=NC=1C(=O)NC(NC=1NCCCO)=O)C
InChI	InChI	1.03	InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+
InChIKey	InChI	1.03	RCQDRIITDZKOID-LFYBBSHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O
SMILES	CACTVS	3.385	CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCO
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO

Chemical Database Mapping

Database	Reference ID
ChEBI	149757