CID 135423978

(1's,4'r)-9-(4'-{[(phosphonomethyl)hydroxyphosphoryloxy](hydroxy)phosphorylmethoxy}cyclopent-2'-enyl)guanine

Structural Information

Molecular Formula
C12H18N5O10P3
SMILES
C1[C@@H](C=C[C@@H]1OCP(=O)(O)OP(=O)(CP(=O)(O)O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H18N5O10P3/c13-12-15-10-9(11(18)16-12)14-4-17(10)7-1-2-8(3-7)26-5-29(22,23)27-30(24,25)6-28(19,20)21/h1-2,4,7-8H,3,5-6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)/t7-,8+/m1/s1
InChIKey
HDFZEJGDHIYEFI-SFYZADRCSA-N
Compound name
[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.02664 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.03392 197.6
[M+Na]+ 508.01586 198.9
[M-H]- 484.01936 191.7
[M+NH4]+ 503.06046 199.9
[M+K]+ 523.98980 201.0
[M+H-H2O]+ 468.02390 183.9
[M+HCOO]- 530.02484 221.5
[M+CH3COO]- 544.04049 226.0
[M+Na-2H]- 506.00131 184.4
[M]+ 485.02609 197.4
[M]- 485.02719 197.4
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.