CID 135563740

Chebi:142714

Structural Information

Molecular Formula
C25H34N10O18P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)NC5=NC6=C(C(=O)N5)N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)N
InChI
InChI=1S/C25H34N10O18P2/c26-18-10-19(28-4-27-18)34(5-29-10)23-17(42)14(39)9(52-23)3-49-55(46,47)53-54(44,45)48-2-8-13(38)15(40)22(50-8)33-25-31-20-11(21(43)32-25)30-6-35(20)24-16(41)12(37)7(1-36)51-24/h4-9,12-17,22-24,36-42H,1-3H2,(H,44,45)(H,46,47)(H2,26,27,28)(H2,31,32,33,43)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,22?,23-,24-/m1/s1
InChIKey
HSPOOQIEWBAPQC-SMYGHKHBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.1528 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.16008 256.8
[M+Na]+ 847.14202 264.8
[M+NH4]+ 842.18662 260.7
[M+K]+ 863.11596 264.3
[M-H]- 823.14552 256.2
[M+Na-2H]- 845.12747 251.3
[M]+ 824.15225 259.3
[M]- 824.15335 259.3
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.