CID 135563796

Chebi:142458

Structural Information

Molecular Formula
C20H24N10O12P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@@H]4[C@@H]5[C@H]([C@@H](O4)N6C=NC7=C(N=CN=C76)N)OP(=O)(O5)O)O)N
InChI
InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
ZKDCIJKZCQKMKS-XPWFQUROSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.10504 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.11232 205.2
[M+Na]+ 681.09426 209.6
[M-H]- 657.09776 196.7
[M+NH4]+ 676.13886 205.2
[M+K]+ 697.06820 216.4
[M+H-H2O]+ 641.10230 196.2
[M+HCOO]- 703.10324 207.2
[M+CH3COO]- 717.11889 211.5
[M+Na-2H]- 679.07971 189.6
[M]+ 658.10449 206.2
[M]- 658.10559 206.2
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.