CID 491783

P,p'-bis{[4-(adenine-9-yl)cyclopent-2-enyl]oxy-methylphosphonyl}phosphate

Structural Information

Molecular Formula
C22H27N10O10P3
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(CO[C@H]2C[C@H](C=C2)N3C=NC4=C(N=CN=C43)N)O)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C22H27N10O10P3/c23-19-17-21(27-7-25-19)31(9-29-17)13-1-3-15(5-13)39-11-43(33,34)41-45(37,38)42-44(35,36)12-40-16-4-2-14(6-16)32-10-30-18-20(24)26-8-28-22(18)32/h1-4,7-10,13-16H,5-6,11-12H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,27)(H2,24,26,28)/t13-,14-,15+,16+/m0/s1
InChIKey
JDCKPZRCDOXPOF-CAOSSQGBSA-N
Compound name
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.1124 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.11968 225.2
[M+Na]+ 707.10162 234.9
[M-H]- 683.10512 217.3
[M+NH4]+ 702.14622 225.4
[M+K]+ 723.07556 229.5
[M+H-H2O]+ 667.10966 205.5
[M+HCOO]- 729.11060 227.2
[M+CH3COO]- 743.12625 231.1
[M+Na-2H]- 705.08707 202.3
[M]+ 684.11185 226.1
[M]- 684.11295 226.1
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.