A1BI4

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

Created:2024-12-04
Last modified:  2025-02-05

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Chemical Details

Formal Charge0
Atom Count118
Chiral Atom Count9
Bond Count125
Aromatic Bond Count27
2D diagram of A1BI4
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Chemical Component Summary

Name[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Systematic Name (OpenEye OEToolkits)[[(2~{S},3~{S},4~{R})-5-[(4~{a}~{S})-7,8-dimethyl-4~{a}-[(1~{R})-1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-3-oxidanylidene-propyl]-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC40 H46 N12 O17 P2 S
Molecular Weight1,060.876
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1nnc(NC(=O)c2cccc(c2)C(CC=O)C23Nc4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C3=NC(=O)NC2=O)s1
SMILESCACTVS3.385Cc1sc(NC(=O)c2cccc(c2)[CH](CC=O)[C]34Nc5cc(C)c(C)cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)nn1
SMILESOpenEye OEToolkits3.1.0.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC=O)c4cccc(c4)C(=O)Nc5nnc(s5)C)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O
Canonical SMILESCACTVS3.385 Cc1sc(NC(=O)c2cccc(c2)[C@@H](CC=O)[C@]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)nn1
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@]3(N2)[C@H](CC=O)c4cccc(c4)C(=O)Nc5nnc(s5)C)C[C@H]([C@@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O
InChIInChI1.06 InChI=1S/C40H46N12O17P2S/c1-17-9-23-24(10-18(17)2)51(36-40(48-23,37(60)47-38(61)46-36)22(7-8-53)20-5-4-6-21(11-20)34(59)45-39-50-49-19(3)72-39)12-25(54)29(56)26(55)13-66-70(62,63)69-71(64,65)67-14-27-30(57)31(58)35(68-27)52-16-44-28-32(41)42-15-43-33(28)52/h4-6,8-11,15-16,22,25-27,29-31,35,48,54-58H,7,12-14H2,1-3H3,(H,62,63)(H,64,65)(H2,41,42,43)(H,45,50,59)(H,47,60,61)/t22-,25-,26+,27-,29+,30-,31-,35-,40+/m1/s1
InChIKeyInChI1.06 AJCBKBGGVWBYEO-IRVXYPAQSA-N

Related Resource References

Resource NameReference
PubChem 172651736