CID 135410941

M-pgggg

Structural Information

Molecular Formula
C43H56N20O22P4
SMILES
CP(=O)(OCC1C(CC(O1)N2C=NC3=C2N=C(NC3=O)N)O)OC4CC(OC4COP(=O)(C)OC5CC(OC5COP(=O)(C)OC6CC(OC6COP(=O)(O)O)N7C=NC8=C7N=C(NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)N1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C43H56N20O22P4/c1-86(69,75-8-20-16(64)4-24(79-20)60-12-48-28-32(60)52-40(44)56-36(28)65)83-17-5-25(61-13-49-29-33(61)53-41(45)57-37(29)66)80-21(17)9-76-87(2,70)84-18-6-26(62-14-50-30-34(62)54-42(46)58-38(30)67)81-22(18)10-77-88(3,71)85-19-7-27(82-23(19)11-78-89(72,73)74)63-15-51-31-35(63)55-43(47)59-39(31)68/h12-27,64H,4-11H2,1-3H3,(H2,72,73,74)(H3,44,52,56,65)(H3,45,53,57,66)(H3,46,54,58,67)(H3,47,55,59,68)
InChIKey
UKIMZSUGKNUUKO-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1328.2828 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1329.2901 250.1
[M+Na]+ 1351.2720 259.9
[M-H]- 1327.2755 243.1
[M+NH4]+ 1346.3166 251.4
[M+K]+ 1367.2460 259.5
[M+H-H2O]+ 1311.2801 242.7
[M+HCOO]- 1373.2810 252.0
[M+CH3COO]- 1387.2967 254.3
[M+Na-2H]- 1349.2575 234.6
[M]+ 1328.2823 255.5
[M]- 1328.2833 255.5
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.