CID 644358

Db02524

Structural Information

Molecular Formula
C16H17N8O19P3
SMILES
C1=C(C2(C(=CC1=[N+](O)[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
InChIKey
XFMMHXLUHKBKQE-UHEGPQQHSA-N
Compound name
(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-N-hydroxy-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.9823 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.98958 220.1
[M+Na]+ 740.97152 223.6
[M-H]- 716.97502 224.5
[M+NH4]+ 736.01612 225.5
[M+K]+ 756.94546 228.9
[M+H-H2O]+ 700.97956 216.0
[M+HCOO]- 762.98050 227.4
[M+CH3COO]- 776.99615 244.5
[M+Na-2H]- 738.95697 246.7
[M]+ 717.98175 255.0
[M]- 717.98285 255.0
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.