CID 145459100

Gpg

Structural Information

Molecular Formula
C22H29N10O10P
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)O)OP(=O)(O)OC[C@H]4C[C@H]([C@@H]([C@@H]4O)O)N5C=NC6=C5N=C(NC6=O)N)CO
InChI
InChI=1S/C22H29N10O10P/c23-21-27-17-11(19(37)29-21)25-5-31(17)9-2-8(13(34)14(9)35)4-41-43(39,40)42-16-7(3-33)1-10(15(16)36)32-6-26-12-18(32)28-22(24)30-20(12)38/h5-10,13-16,33-36H,1-4H2,(H,39,40)(H3,23,27,29,37)(H3,24,28,30,38)/t7-,8-,9-,10-,13-,14+,15+,16-/m1/s1
InChIKey
WGYAYVXBDYHRBW-QPVXRGBGSA-N
Compound name
[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1806 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.18788 225.7
[M+Na]+ 647.16982 232.0
[M-H]- 623.17332 214.7
[M+NH4]+ 642.21442 224.9
[M+K]+ 663.14376 231.6
[M+H-H2O]+ 607.17786 207.2
[M+HCOO]- 669.17880 226.5
[M+CH3COO]- 683.19445 230.4
[M+Na-2H]- 645.15527 209.2
[M]+ 624.18005 229.5
[M]- 624.18115 229.5
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.