CID 15955872

A-c-a

Structural Information

Molecular Formula
C30H37N15O15P2
SMILES
C1[C@H](O[C@H]([C@@H]1OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)CO)O
InChI
InChI=1S/C30H37N15O15P2/c31-22-15-25(37-5-34-22)43(8-40-15)28-12(59-61(50,51)55-4-14-18(47)20(49)29(58-14)44-9-41-16-23(32)35-6-38-26(16)44)1-11(56-28)3-54-62(52,53)60-21-19(48)13(2-46)57-30(21)45-10-42-17-24(33)36-7-39-27(17)45/h5-14,18-21,28-30,46-49H,1-4H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t11-,12+,13+,14+,18+,19+,20+,21+,28+,29+,30+/m0/s1
InChIKey
UEULONNYGXQYAG-OZRHFLKWSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

218
Patents

909.2069 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.21418 236.5
[M+Na]+ 932.19612 243.4
[M-H]- 908.19962 225.7
[M+NH4]+ 927.24072 236.3
[M+K]+ 948.17006 246.2
[M+H-H2O]+ 892.20416 224.6
[M+HCOO]- 954.20510 237.4
[M+CH3COO]- 968.22075 240.5
[M+Na-2H]- 930.18157 215.7
[M]+ 909.20635 242.6
[M]- 909.20745 242.6
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

patents stripe