CID 501014

P-thioadenylyl-2'-5'-adenosine

Structural Information

Molecular Formula
C30H37N15O15P2S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=S)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)CO)O)O)O)O)N
InChI
InChI=1S/C30H37N15O15P2S/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(50)16(47)11(57-28)2-54-61(51,52)59-20-18(49)12(58-29(20)44-8-41-14-23(32)35-5-38-26(14)44)3-55-62(53,63)60-21-17(48)10(1-46)56-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,63)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-,62?/m1/s1
InChIKey
OQSNCWUVGIVPRJ-JGQDSGOASA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.17896 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.18624 248.7
[M+Na]+ 964.16818 257.8
[M-H]- 940.17168 238.8
[M+NH4]+ 959.21278 249.5
[M+K]+ 980.14212 259.3
[M+H-H2O]+ 924.17622 237.9
[M+HCOO]- 986.17716 250.3
[M+CH3COO]- 1000.1928 253.1
[M+Na-2H]- 962.15363 228.4
[M]+ 941.17841 259.2
[M]- 941.17951 259.2
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.