CID 135563742

Chebi:142715

Structural Information

Molecular Formula
C25H34N10O17P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)O)O)CO)O
InChI
InChI=1S/C25H34N10O17P2/c26-19-13-20(28-5-27-19)35(7-29-13)24-18(41)16(39)11(51-24)4-48-54(45,46)52-53(43,44)47-3-10-15(38)17(40)23(50-10)33-25-31-21-14(22(42)32-25)30-6-34(21)12-1-8(37)9(2-36)49-12/h5-12,15-18,23-24,36-41H,1-4H2,(H,43,44)(H,45,46)(H2,26,27,28)(H2,31,32,33,42)/t8-,9+,10+,11+,12+,15+,16+,17+,18+,23?,24+/m0/s1
InChIKey
VOIWLXSMVXYPCS-LEGLRYGTSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4-dihydroxy-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.15784 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.16512 241.3
[M+Na]+ 831.14706 245.5
[M-H]- 807.15056 233.6
[M+NH4]+ 826.19166 240.9
[M+K]+ 847.12100 251.6
[M+H-H2O]+ 791.15510 229.9
[M+HCOO]- 853.15604 242.1
[M+CH3COO]- 867.17169 245.5
[M+Na-2H]- 829.13251 225.5
[M]+ 808.15729 239.2
[M]- 808.15839 239.2
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.