CID 164575960

Chebi:192532

Structural Information

Molecular Formula
C30H38N15O20P3
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](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)CO)OP(=O)(O)O)O)N
InChI
InChI=1S/C30H38N15O20P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-16(48)19(63-66(51,52)53)10(61-27)2-58-68(56,57)65-20-11(62-28(17(20)49)44-7-39-13-22(32)35-5-37-24(13)44)3-59-67(54,55)64-18-9(1-46)60-29(15(18)47)45-8-40-14-25(45)41-30(33)42-26(14)50/h4-11,15-20,27-29,46-49H,1-3H2,(H,54,55)(H,56,57)(H2,31,34,36)(H2,32,35,37)(H2,51,52,53)(H3,33,41,42,50)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1
InChIKey
ABDBYLBDCXBFQM-ZQWUJQRXSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1021.163 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.1703 255.1
[M+Na]+ 1044.1522 262.1
[M-H]- 1020.1557 246.6
[M+NH4]+ 1039.1968 255.0
[M+K]+ 1060.1262 263.8
[M+H-H2O]+ 1004.1603 244.3
[M+HCOO]- 1066.1612 255.7
[M+CH3COO]- 1080.1769 258.3
[M+Na-2H]- 1042.1377 234.8
[M]+ 1021.1625 255.5
[M]- 1021.1635 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.