CID 6912018

1-[(2r,4s,5r)-4-[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-5-[[[(2r,3s,5r)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C29H37N9O15P2S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=O)NC4=O)OP(=S)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C(N=CN=C76)N)O
InChI
InChI=1S/C29H37N9O15P2S2/c1-13-7-37(29(44)35-27(13)42)23-6-16(53-54(45,56)47-9-18-14(40)4-21(50-18)38-12-33-24-25(30)31-11-32-26(24)38)19(51-23)10-48-55(46,57)52-15-5-22(49-17(15)8-39)36-3-2-20(41)34-28(36)43/h2-3,7,11-12,14-19,21-23,39-40H,4-6,8-10H2,1H3,(H,45,56)(H,46,57)(H2,30,31,32)(H,34,41,43)(H,35,42,44)/t14-,15-,16-,17+,18+,19+,21+,22+,23+,54?,55?/m0/s1
InChIKey
ZQCBOQOHEJAGKU-DYTVHUQLSA-N
Compound name
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.13257 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.13985 246.5
[M+Na]+ 900.12179 256.2
[M-H]- 876.12529 241.2
[M+NH4]+ 895.16639 248.5
[M+K]+ 916.09573 252.5
[M+H-H2O]+ 860.12983 236.0
[M+HCOO]- 922.13077 249.7
[M+CH3COO]- 936.14642 253.0
[M+Na-2H]- 898.10724 234.3
[M]+ 877.13202 257.0
[M]- 877.13312 257.0
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.