Structural Complex
Chemical ID: A1A3H
IUPAC Name: (2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OC[C@H]1CC[C@H](n2cnc3cncnc32)O1)Oc1ccccc1
InChI: InChI=1S/C16H17N4O4P/c21-25(24-12-4-2-1-3-5-12)22-9-13-6-7-15(23-13)20-11-19-14-8-17-10-18-16(14)20/h1-5,8,10-11,13,15,25H,6-7,9H2/t13-,15-/m1/s1
InChI Key: JYBZFKGLOWGDPC-UKRRQHHQSA-N
Physiochemical Descriptor:
Formula: C19 H23 N6 O8 P
Molecular weight: 494.395
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 5
Rotatable Bonds: 13
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{S})-3-[4-[[(2~{S},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxyphenyl]-2-azanyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)C(N)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21
InChI InChI 1.06 InChI=1S/C19H23N6O8P/c20-12(19(27)28)5-10-1-3-11(4-2-10)33-34(29,30)31-7-14-13(26)6-15(32-14)25-9-24-16-17(21)22-8-23-18(16)25/h1-4,8-9,12-15,26H,5-7,20H2,(H,27,28)(H,29,30)(H2,21,22,23)
InChIKey InChI 1.06 FVTPNOGUOYZKIO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H](Cc1ccc(O[P](O)(=O)OC[C@@H]2O[C@H](C[C@@H]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O
SMILES CACTVS 3.385 N[CH](Cc1ccc(O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@H]2[C@H](C[C@@H](O2)n3cnc4c3ncnc4N)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)OCC2C(CC(O2)n3cnc4c3ncnc4N)O
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