UJG

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

Created: 2020-05-18
Last modified:  2021-09-29

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Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count8
Bond Count105
Aromatic Bond Count16
2D diagram of UJG
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Chemical Component Summary

Name[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[(2~{R})-thiolan-2-yl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
FormulaC31 H41 N9 O15 P2 S
Molecular Weight873.721
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01P(=O)(O)(OCC1OC(C(C1O)O)n2cnc3c(N)ncnc23)OP(OCC(C(C(CN5c7c(N(C=4C(NC(NC=45)=O)=O)C6CCCS6)cc(C)c(C)c7)O)O)O)(=O)O
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N([CH]7CCCS7)c2cc1C)C(=O)NC(=O)N6
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C7CCCS7
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N([C@H]7CCCS7)c2cc1C)C(=O)NC(=O)N6
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)[C@H]7CCCS7
InChIInChI1.03 InChI=1S/C31H41N9O15P2S/c1-13-6-15-16(7-14(13)2)40(20-4-3-5-58-20)22-28(36-31(47)37-29(22)46)38(15)8-17(41)23(43)18(42)9-52-56(48,49)55-57(50,51)53-10-19-24(44)25(45)30(54-19)39-12-35-21-26(32)33-11-34-27(21)39/h6-7,11-12,17-20,23-25,30,41-45H,3-5,8-10H2,1-2H3,(H,48,49)(H,50,51)(H2,32,33,34)(H2,36,37,46,47)/t17-,18+,19+,20+,23-,24+,25+,30+/m0/s1
InChIKeyInChI1.03 LSSZTRLJARKKDF-JFPATDFNSA-N

Related Resource References

Resource NameReference
PubChem 156600314