HUF

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

Created:2021-02-02
Last modified:  2021-03-24

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count7
Bond Count95
Aromatic Bond Count16
2D diagram of HUF

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Chemical Component Summary

Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
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-[5-methanoyl-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
FormulaC28 H35 N9 O16 P2
Molecular Weight815.576
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
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(C=O)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)C=O
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=O)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=O
InChIInChI1.03 InChI=1S/C28H35N9O16P2/c1-11-3-13-14(4-12(11)2)37(10-38)19-25(33-28(45)34-26(19)44)35(13)5-15(39)20(41)16(40)6-50-54(46,47)53-55(48,49)51-7-17-21(42)22(43)27(52-17)36-9-32-18-23(29)30-8-31-24(18)36/h3-4,8-10,15-17,20-22,27,39-43H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,29,30,31)(H2,33,34,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
InChIKeyInChI1.03 KZQASMOVHMAAKH-MZWSMYJRSA-N

Related Resource References

Resource NameReference
PubChem 155818543