CID 3011923

2(1h)-pyrimidinone, 1-[2-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-4-[(methoxycarbonyl)amino]-

Structural Information

Molecular Formula
C18H19N3O7S2
SMILES
COC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC3SC4=CC=CC=C4S3
InChI
InChI=1S/C18H19N3O7S2/c1-26-17(25)20-12-6-7-21(16(24)19-12)15-14(13(23)9(8-22)27-15)28-18-29-10-4-2-3-5-11(10)30-18/h2-7,9,13-15,18,22-23H,8H2,1H3,(H,19,20,24,25)/t9-,13-,14-,15-/m1/s1
InChIKey
POTZPXDBOBWOMZ-SEWBAHNZSA-N
Compound name
methyl N-[1-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.06644 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07372 196.7
[M+Na]+ 476.05566 203.7
[M-H]- 452.05916 203.5
[M+NH4]+ 471.10026 205.6
[M+K]+ 492.02960 200.8
[M+H-H2O]+ 436.06370 191.8
[M+HCOO]- 498.06464 204.0
[M+CH3COO]- 512.08029 205.0
[M+Na-2H]- 474.04111 194.6
[M]+ 453.06589 202.5
[M]- 453.06699 202.5
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.