Structural Complex
Chemical ID: DL5
IUPAC Name: Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)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: C17 H18 N8 O18 P3
Molecular weight: 715.289
Hydrogen Bond Acceptor: 23
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}-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
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(phosphonomethyl)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=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(C2OC3(OC12)C(=CC(\C=C3[N+]([O-])=O)=[N+](/[O-])[O-])[N+]([O-])=O)n1cnc2c(N)ncnc21
InChI InChI 1.06 InChI=1S/C17H18N8O18P3/c18-14-11-15(20-4-19-14)22(5-21-11)16-13-12(8(40-16)3-39-46(37,38)43-45(35,36)6-44(32,33)34)41-17(42-13)9(24(28)29)1-7(23(26)27)2-10(17)25(30)31/h1-2,4-5,8,12-13,16H,3,6H2,(H6-,18,19,20,26,27,32,33,34,35,36,37,38)/q-1/t8-,12-,13-,16-/m1/s1
InChIKey InChI 1.06 IPYWFNMUWLRGLC-KWDXPJCYSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[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)C[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)(CP(=O)(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)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N
Feedback Form
Name
Email
Institute
Feedback