CID 644358

Orb176434

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]+ 718.989576 220.1
[M+Na]+ 740.971518 223.6
[M-H]- 716.975024 224.5
[M+NH4]+ 736.016123 225.5
[M+K]+ 756.945458 228.9
[M+H-H2O]+ 700.979560 216.0
[M+HCOO]- 762.980501 227.4
[M+CH3COO]- 776.996151 244.5
[M+Na-2H]- 738.956966 246.7
[M]+ 717.98175142 255.0
[M]- 717.98284858 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.