CID 447659

5,6-dihydroxy-nadp

Structural Information

Molecular Formula
C21H32N7O19P3
SMILES
C1[C@@H]([C@@H](N(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=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)O)O
InChI
InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1
InChIKey
LRAVAOPKUBJONV-IVCJQJMGSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2S,3S)-5-carbamoyl-2,3-dihydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.09656 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.10384 245.1
[M+Na]+ 802.08578 248.0
[M-H]- 778.08928 241.5
[M+NH4]+ 797.13038 244.7
[M+K]+ 818.05972 249.8
[M+H-H2O]+ 762.09382 232.2
[M+HCOO]- 824.09476 246.2
[M+CH3COO]- 838.11041 249.7
[M+Na-2H]- 800.07123 240.4
[M]+ 779.09601 236.3
[M]- 779.09711 236.3
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.