Structural Complex
Chemical ID: 128
IUPAC Name: SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
Formal Charge: -1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: [N+]=C1C=CC2(C=C1)O[C@H]1[C@H](n3cnc4cncnc43)OC[C@H]1O2
InChI: InChI=1S/C15H13N5O3/c16-9-1-3-15(4-2-9)22-11-6-21-14(12(11)23-15)20-8-19-10-5-17-7-18-13(10)20/h1-5,7-8,11-12,14,16H,6H2/p+1/t11-,12-,14-,15-/m1/s1
InChI Key: BLYRFCBAGKBQOR-QHSBEEBCSA-O
Physiochemical Descriptor:
Formula: C16 H16 N8 O19 P3
Molecular weight: 717.262
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 5
Rotatable Bonds: 15
Heavy Atoms: 46
Systematic name
Program Version Descriptor
ACDLabs 14.52 2',3'-O-{(1S)-2,6-dinitro-4-[oxido(oxo)-lambda~5~-azanylidene]cyclohexa-2,5-diene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 3.1.0.0 [(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(6-aminopurin-9-yl)-3',5'-dinitro-6-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]spiro[3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-bis(oxidanidyl)azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O-][N+](=O)C1=C\C(C=C([N+]([O-])=O)C21OC1C(O2)C(OC1n1cnc2c(N)ncnc21)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+](/[O-])[O-]
InChI InChI 1.06 InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/t7-,11-,12-,15-/m1/s1
InChIKey InChI 1.06 LQZBDVDATBCNNN-UHEGPQQHSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
SMILES OpenEye OEToolkits 3.1.0.0 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
Chemical Database Mapping
Database Reference ID
PubChem 5287422
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