CID 129320318

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-[3-carbamoyl-4-(2-ethylpyridine-4-carboximidoyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C29H36N9O14P2
SMILES
CCC1=NC=CC(=C1)C(=N)C2=C(C=[N+](C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C29H35N9O14P2/c1-2-14-7-13(3-5-33-14)19(30)15-4-6-37(8-16(15)26(32)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)38-12-36-20-25(31)34-11-35-27(20)38/h3-8,11-12,17-18,21-24,28-30,39-42H,2,9-10H2,1H3,(H5-,31,32,34,35,43,44,45,46,47)/p+1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1
InChIKey
NLTLAIGHVDTDHW-QEFSYXKZSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-ethylpyridine-4-carboximidoyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

796.18567 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.19295 250.3
[M+Na]+ 819.17489 257.9
[M+NH4]+ 814.21949 254.7
[M+K]+ 835.14883 256.6
[M-H]- 795.17839 249.6
[M+Na-2H]- 817.16034 253.1
[M]+ 796.18512 253.1
[M]- 796.18622 253.1
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.