CID 11556421

Pisodapc

Structural Information

Molecular Formula
C19H26N8O13P2
SMILES
C1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C19H26N8O13P2/c20-11-1-2-26(19(30)25-11)18-14(29)13(28)9(39-18)4-38-42(34,35)40-15-8(3-36-10(15)5-37-41(31,32)33)27-7-24-12-16(21)22-6-23-17(12)27/h1-2,6-10,13-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33)/t8-,9-,10-,13-,14-,15+,18-/m1/s1
InChIKey
UCRSQIBPCAXGGR-AONHZOMNSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

636.10944 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.11672 223.3
[M+Na]+ 659.09866 227.6
[M-H]- 635.10216 215.5
[M+NH4]+ 654.14326 222.7
[M+K]+ 675.07260 227.5
[M+H-H2O]+ 619.10670 208.8
[M+HCOO]- 681.10764 224.6
[M+CH3COO]- 695.12329 228.7
[M+Na-2H]- 657.08411 214.3
[M]+ 636.10889 221.6
[M]- 636.10999 221.6
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

No patent data available for this compound.