CID 136631906

Nicotinamide hypoxanthine dinucleotide phosphate reduced tetrasodium salt

Structural Information

Molecular Formula
C21H29N6O18P3
SMILES
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H29N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
UNDVWKVJVYWKSE-NNYOXOHSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.07513 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.08241 237.3
[M+Na]+ 769.06435 243.8
[M+NH4]+ 764.10895 240.0
[M+K]+ 785.03829 243.5
[M-H]- 745.06785 234.4
[M+Na-2H]- 767.04980 235.7
[M]+ 746.07458 238.1
[M]- 746.07568 238.1
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.