CID 71448890

C01894

Structural Information

Molecular Formula
C31H50N9O18P3S2
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O
InChI
InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1
InChIKey
WNMONPKUDXWVKE-AJQVAGRLSA-N
Compound name
S-[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]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

993.1928 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.20008 282.2
[M+Na]+ 1016.1820 288.6
[M-H]- 992.18552 279.9
[M+NH4]+ 1011.2266 283.2
[M+K]+ 1032.1560 287.3
[M+H-H2O]+ 976.19006 266.5
[M+HCOO]- 1038.1910 283.6
[M+CH3COO]- 1052.2067 286.0
[M+Na-2H]- 1014.1675 274.5
[M]+ 993.19225 285.4
[M]- 993.19335 285.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.