CID 15955871

P3a3.alpha.s

Structural Information

Molecular Formula
C30H40N15O22P5S3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(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)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)N
InChI
InChI=1S/C30H40N15O22P5S3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(61-28)1-58-70(55,73)64-20-17(47)11(62-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-59-71(56,74)65-21-18(48)12(3-60-72(57,75)67-69(53,54)66-68(50,51)52)63-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,73)(H,56,74)(H,57,75)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-,70?,71?,72?/m1/s1
InChIKey
VKKTZZIWCKJVIX-NLBMJBRWSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1213.0322 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.0395 292.0
[M+Na]+ 1236.0214 306.3
[M-H]- 1212.0249 288.3
[M+NH4]+ 1231.0660 295.1
[M+K]+ 1251.9954 301.3
[M+H-H2O]+ 1196.0295 284.6
[M+HCOO]- 1258.0304 295.0
[M+CH3COO]- 1272.0461 296.5
[M+Na-2H]- 1234.0069 274.1
[M]+ 1213.0317 298.4
[M]- 1213.0327 298.4
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.