WF9

(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)

Created: 2023-10-02
Last modified:  2024-10-16

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count5
Bond Count62
Aromatic Bond Count10
2D diagram of WF9
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Chemical Component Summary

Name(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-5-carbamimidamido-pentanoic acid
FormulaC16 H26 N9 O8 P
Molecular Weight503.407
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILESCACTVS3.385NC(=N)NCCC[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(CCCNC(=N)N)C(=O)O)O)O)O)N
Canonical SMILESCACTVS3.385 NC(=N)NCCC[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.06 InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyInChI1.06 AXUGFAXGFGAXFD-TWBCTODHSA-N

Related Resource References

Resource NameReference
PubChem 172053286