CID 135508733

2-amino-9-[(2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C20H24FN10O9PS
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=S)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)F)N
InChI
InChI=1S/C20H24FN10O9PS/c21-8-13(6(1-32)38-18(8)30-4-26-9-14(22)24-3-25-15(9)30)40-41(36,42)37-2-7-11(33)12(34)19(39-7)31-5-27-10-16(31)28-20(23)29-17(10)35/h3-8,11-13,18-19,32-34H,1-2H2,(H,36,42)(H2,22,24,25)(H3,23,28,29,35)/t6-,7-,8-,11-,12-,13-,18-,19-,41?/m1/s1
InChIKey
ZTRNLLNZAPTSCC-ZOHAEMRESA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.117 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.12428 226.1
[M+Na]+ 653.10622 233.5
[M-H]- 629.10972 216.1
[M+NH4]+ 648.15082 226.5
[M+K]+ 669.08016 233.9
[M+H-H2O]+ 613.11426 212.6
[M+HCOO]- 675.11520 228.1
[M+CH3COO]- 689.13085 231.9
[M+Na-2H]- 651.09167 212.0
[M]+ 630.11645 235.8
[M]- 630.11755 235.8
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.