Structural Complex
Chemical ID: A1MBE
IUPAC Name: (1~{R},6~{S},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,7,11,13,16-pentaoxa-4-thia-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH]1OC[C@@H]2C[C@@H](O[PH](=O)SC[C@H]3O[C@@H](n4cnc5cncnc54)C[C@@H]3O1)[C@H](n1cnc3cncnc31)O2
InChI: InChI=1S/C20H22N8O7P2S/c29-36-31-5-11-1-15(20(32-11)28-10-26-13-4-22-8-24-19(13)28)35-37(30)38-6-16-14(34-36)2-17(33-16)27-9-25-12-3-21-7-23-18(12)27/h3-4,7-11,14-17,20,36-37H,1-2,5-6H2/t11-,14-,15+,16+,17+,20+/m0/s1
InChI Key: ASPPLMSLKAWQIJ-XYHSIYLISA-N
Physiochemical Descriptor:
Formula: C20 H24 N10 O11 P2 S
Molecular weight: 674.477
Hydrogen Bond Acceptor: 22
Hydrogen Bond Donor: 6
Rotatable Bonds: 8
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{R},6~{S},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,7,11,13,16-pentaoxa-4-thia-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H24N10O11P2S/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(39-19)2-44-43(35,36)41-14-11(31)7(1-37-42(33,34)40-13)38-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey InChI 1.06 FKYKADUIHLPICL-XPWFQUROSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CS[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH]4CS[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3O)O[CH]5n6cnc7c(N)ncnc67
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CSP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6ncnc7N)O)O)O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)CSP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6ncnc7N)O)O)O)N
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