CID 196553

Adenylyl-(3'-5')-virazole

Structural Information

Molecular Formula
C18H24N9O11P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC(=N5)C(=O)N)O)O)O)O)N
InChI
InChI=1S/C18H24N9O11P/c19-13-8-16(22-3-21-13)26(4-23-8)17-11(30)9(28)6(37-17)1-35-39(33,34)36-2-7-10(29)12(31)18(38-7)27-5-24-15(25-27)14(20)32/h3-7,9-12,17-18,28-31H,1-2H2,(H2,20,32)(H,33,34)(H2,19,21,22)/t6-,7-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
SUOVLCOMNHUFTD-LCRFBQFRSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

573.1333 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.14058 214.4
[M+Na]+ 596.12252 217.6
[M-H]- 572.12602 204.6
[M+NH4]+ 591.16712 213.4
[M+K]+ 612.09646 221.6
[M+H-H2O]+ 556.13056 199.5
[M+HCOO]- 618.13150 215.2
[M+CH3COO]- 632.14715 219.4
[M+Na-2H]- 594.10797 202.6
[M]+ 573.13275 215.7
[M]- 573.13385 215.7
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.