Structural Complex
Chemical ID: A1ESM
IUPAC Name: 2-[4-[2-[[1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]amino]-2-oxidanylidene-ethyl]phenyl]ethanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccccc1)Nc1cn([C@H]2CCCO2)c(=O)[nH]c1=O
InChI: InChI=1S/C16H17N3O4/c20-13(9-11-5-2-1-3-6-11)17-12-10-19(14-7-4-8-23-14)16(22)18-15(12)21/h1-3,5-6,10,14H,4,7-9H2,(H,17,20)(H,18,21,22)/t14-/m1/s1
InChI Key: JTFULGDKTDSAOQ-CQSZACIVSA-N
Physiochemical Descriptor:
Formula: C19 H22 N3 O12 P
Molecular weight: 515.365
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 7
Rotatable Bonds: 13
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[4-[2-[[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]amino]-2-oxidanylidene-ethyl]phenyl]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H22N3O12P/c23-13(5-9-1-3-10(4-2-9)6-14(24)25)20-11-7-22(19(29)21-17(11)28)18-16(27)15(26)12(34-18)8-33-35(30,31)32/h1-4,7,12,15-16,18,26-27H,5-6,8H2,(H,20,23)(H,24,25)(H,21,28,29)(H2,30,31,32)/t12-,15-,16-,18-/m1/s1
InChIKey InChI 1.06 ITRLCXLCPJFIHZ-HALQFCHDSA-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(NC(=O)Cc3ccc(CC(O)=O)cc3)C(=O)NC2=O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(NC(=O)Cc3ccc(CC(O)=O)cc3)C(=O)NC2=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1CC(=O)NC2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CC(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC(=O)NC2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)O)O)CC(=O)O
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