Structural Complex
Chemical ID: A1J67
IUPAC Name: 5'-triphosphoguanylyl-(2'->5')-adenosine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1OCC[C@H]1O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1
InChI: InChI=1S/C19H21N8O6P/c28-18-15-17(22-8-23-18)27(10-25-15)19-13(3-4-30-19)33-34(29)31-6-11-1-2-14(32-11)26-9-24-12-5-20-7-21-16(12)26/h5,7-11,13-14,19,34H,1-4,6H2,(H,22,23,28)/t11-,13+,14+,19+/m0/s1
InChI Key: FRKXYEXDXRAOES-ABTXLKSRSA-N
Physiochemical Descriptor:
Formula: C20 H28 N10 O20 P4
Molecular weight: 852.386
Hydrogen Bond Acceptor: 29
Hydrogen Bond Donor: 11
Rotatable Bonds: 24
Heavy Atoms: 54
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey InChI 1.06 AAOPLQLDGHSOGE-INFSMZHSSA-N
SMILES_CANONICAL CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
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