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]+ 1197.279476 314.6
[M+Na]+ 1219.261418 314.6
[M-H]- 1195.264924 319.0
[M+NH4]+ 1214.306023 315.3
[M+K]+ 1235.235358 310.6
[M+H-H2O]+ 1179.269460 296.3
[M+HCOO]- 1241.270401 314.8
[M+CH3COO]- 1255.286051 316.3
[M+Na-2H]- 1217.246866 332.2
[M]+ 1196.27165142 322.2
[M]- 1196.27274858 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.