6UT

[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid

Created: 2016-06-28
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count5
Bond Count70
Aromatic Bond Count15
2D diagram of 6UT
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
SynonymsL-Trp-G
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
FormulaC22 H27 N8 O8 P
Molecular Weight562.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNC(=O)[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N
SMILESOpenEye OEToolkits2.0.5CNC(=O)C(Cc1c[nH]c2c1cccc2)NP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O
Canonical SMILESCACTVS3.385 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N
Canonical SMILESOpenEye OEToolkits2.0.5 CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O
InChIInChI1.03 InChI=1S/C22H27N8O8P/c1-24-19(33)13(6-10-7-25-12-5-3-2-4-11(10)12)29-39(35,36)37-8-14-16(31)17(32)21(38-14)30-9-26-15-18(30)27-22(23)28-20(15)34/h2-5,7,9,13-14,16-17,21,25,31-32H,6,8H2,1H3,(H,24,33)(H2,29,35,36)(H3,23,27,28,34)/t13-,14+,16+,17+,21+/m0/s1
InChIKeyInChI1.03 RVXFFUUVRZGQHL-QMBVYZDCSA-N

Related Resource References

Resource NameReference
PubChem 129010114, 135567197