CID 135509074

6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin

Structural Information

Molecular Formula
C17H24N10O17P4
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
InChIKey
ZKRKFZJAQKKHKL-SUGPNEFASA-N
Compound name
[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.02716 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.03444 239.8
[M+Na]+ 787.01638 244.5
[M-H]- 763.01988 230.9
[M+NH4]+ 782.06098 237.8
[M+K]+ 802.99032 236.6
[M+H-H2O]+ 747.02442 223.9
[M+HCOO]- 809.02536 239.5
[M+CH3COO]- 823.04101 243.1
[M+Na-2H]- 785.00183 223.6
[M]+ 764.02661 228.6
[M]- 764.02771 228.6
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.