Structural Complex
Chemical ID: A1B9T
IUPAC Name: [2-[2-(2-$l^{3}-oxidanylidene-5-methyl-4-oxidanylidene-4,5-dihydro-2~{H}-pyrimidin-1-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Formal Charge: 0
Type: RNA linking
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 H16 N3 O8 P
Molecular weight: 337.223
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 22
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-3-hydroxy-2-[2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido]propyl dihydrogen phosphate
OpenEye OEToolkits 3.1.0.0 [2-[2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CN1C=C(C)C(=O)NC1=O)NC(CO)COP(=O)(O)O
InChI InChI 1.06 InChI=1S/C10H16N3O8P/c1-6-2-13(10(17)12-9(6)16)3-8(15)11-7(4-14)5-21-22(18,19)20/h2,7,14H,3-5H2,1H3,(H,11,15)(H,12,16,17)(H2,18,19,20)
InChIKey InChI 1.06 GBTVWYHTXPOXOI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=CN(CC(=O)N[C@@H](CO)CO[P](O)(O)=O)C(=O)NC1=O
SMILES CACTVS 3.385 CC1=CN(CC(=O)N[CH](CO)CO[P](O)(O)=O)C(=O)NC1=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=CN(C(=O)NC1=O)CC(=O)NC(CO)COP(=O)(O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC1=CN(C(=O)NC1=O)CC(=O)NC(CO)COP(=O)(O)O
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