CID 122197272

Chembl3706513

Structural Information

Molecular Formula
C39H63N10O23P3S2
SMILES
CCCC(/C=C/CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C39H63N10O23P3S2/c1-4-6-21(7-5-13-76-17-23(34(56)44-15-27(52)53)48-26(51)9-8-22(40)37(58)59)38(60)77-14-12-42-25(50)10-11-43-35(57)31(55)39(2,3)18-69-75(66,67)72-74(64,65)68-16-24-30(71-73(61,62)63)29(54)36(70-24)49-20-47-28-32(41)45-19-46-33(28)49/h5,7,19-24,29-31,36,54-55H,4,6,8-18,40H2,1-3H3,(H,42,50)(H,43,57)(H,44,56)(H,48,51)(H,52,53)(H,58,59)(H,64,65)(H,66,67)(H2,41,45,46)(H2,61,62,63)/b7-5+/t21?,22-,23-,24+,29+,30+,31-,36+/m0/s1
InChIKey
XIQVDFABTSAUBC-SJUGOULYSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(E)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]hept-2-enyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1196.2722 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.2795 314.6
[M+Na]+ 1219.2614 314.6
[M-H]- 1195.2649 319.0
[M+NH4]+ 1214.3060 315.3
[M+K]+ 1235.2354 310.6
[M+H-H2O]+ 1179.2695 296.3
[M+HCOO]- 1241.2704 314.8
[M+CH3COO]- 1255.2861 316.3
[M+Na-2H]- 1217.2469 332.2
[M]+ 1196.2717 322.2
[M]- 1196.2727 322.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.