CID 5273517

9h-purine, 6-[hydroxy[(phenylamino)carbonyl]amino]-9-(2-c-methyl-.beta.-d-ribofuranosyl)-

Structural Information

Molecular Formula
C18H20N6O6
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C(=O)NC4=CC=CC=C4)O)CO)O)O
InChI
InChI=1S/C18H20N6O6/c1-18(28)13(26)11(7-25)30-16(18)23-9-21-12-14(23)19-8-20-15(12)24(29)17(27)22-10-5-3-2-4-6-10/h2-6,8-9,11,13,16,25-26,28-29H,7H2,1H3,(H,22,27)/t11-,13-,16-,18-/m1/s1
InChIKey
LEVSNNFRTLBLQE-MAAOGQSESA-N
Compound name
1-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-1-hydroxy-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.14444 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15172 189.1
[M+Na]+ 439.13366 196.0
[M-H]- 415.13716 193.9
[M+NH4]+ 434.17826 196.4
[M+K]+ 455.10760 194.2
[M+H-H2O]+ 399.14170 180.4
[M+HCOO]- 461.14264 204.1
[M+CH3COO]- 475.15829 197.4
[M+Na-2H]- 437.11911 191.3
[M]+ 416.14389 191.2
[M]- 416.14499 191.2
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.