CID 139036288

Chebi:144969

Structural Information

Molecular Formula
C19H29N5O16P2
SMILES
CC(C)(C(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O
InChI
InChI=1S/C19H29N5O16P2/c1-19(2,30)18(29)39-13-11(26)8(38-17(13)28)4-36-42(33,34)40-41(31,32)35-3-7-10(25)12(27)16(37-7)24-6-23-9-14(20)21-5-22-15(9)24/h5-8,10-13,16-17,25-28,30H,3-4H2,1-2H3,(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
InChIKey
TXHWICCBLWPPDD-YDKGJHSESA-N
Compound name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] 2-hydroxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.10846 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.11574 224.5
[M+Na]+ 668.09768 227.7
[M-H]- 644.10118 220.3
[M+NH4]+ 663.14228 224.3
[M+K]+ 684.07162 229.1
[M+H-H2O]+ 628.10572 211.4
[M+HCOO]- 690.10666 226.3
[M+CH3COO]- 704.12231 230.4
[M+Na-2H]- 666.08313 219.3
[M]+ 645.10791 218.0
[M]- 645.10901 218.0
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.