Structural Complex
Chemical ID: A1ESK
IUPAC Name: 3-[3-[1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]phenyl]propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]c(=O)n([C@H]2CCCO2)cc1-c1ccccc1
InChI: InChI=1S/C14H14N2O3/c17-13-11(10-5-2-1-3-6-10)9-16(14(18)15-13)12-7-4-8-19-12/h1-3,5-6,9,12H,4,7-8H2,(H,15,17,18)/t12-/m1/s1
InChI Key: PZUUUGUZVHYOJD-GFCCVEGCSA-N
Physiochemical Descriptor:
Formula: C18 H21 N2 O11 P
Molecular weight: 472.340
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 6
Rotatable Bonds: 12
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-[3-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]phenyl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C18H21N2O11P/c21-13(22)5-4-9-2-1-3-10(6-9)11-7-20(18(26)19-16(11)25)17-15(24)14(23)12(31-17)8-30-32(27,28)29/h1-3,6-7,12,14-15,17,23-24H,4-5,8H2,(H,21,22)(H,19,25,26)(H2,27,28,29)/t12-,14-,15-,17-/m1/s1
InChIKey InChI 1.06 BJHRZYBEGKJHFD-DNNBLBMLSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3cccc(CCC(O)=O)c3
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3cccc(CCC(O)=O)c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)O)O)CCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 168446022
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