CID 135511168

[(3ar,4r,6r,6ar)-4-(2-amino-6-oxo-1h-purin-9-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C12H16N5O8P
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C3N=C(NC4=O)N)CO)P(=O)(O)O
InChI
InChI=1S/C12H16N5O8P/c1-12(26(20,21)22)24-6-4(2-18)23-10(7(6)25-12)17-3-14-5-8(17)15-11(13)16-9(5)19/h3-4,6-7,10,18H,2H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,7-,10-,12?/m1/s1
InChIKey
LYCXPZLXYWVQGV-BFINSNOLSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.07364 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08092 183.4
[M+Na]+ 412.06286 191.6
[M-H]- 388.06636 184.5
[M+NH4]+ 407.10746 191.8
[M+K]+ 428.03680 192.7
[M+H-H2O]+ 372.07090 177.1
[M+HCOO]- 434.07184 197.7
[M+CH3COO]- 448.08749 212.7
[M+Na-2H]- 410.04831 182.9
[M]+ 389.07309 186.2
[M]- 389.07419 186.2
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.