CID 512701

4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoic acid

Structural Information

Molecular Formula
C18H25N5O7S
SMILES
COCC(=O)NC(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)C(=O)O
InChI
InChI=1S/C18H25N5O7S/c1-29-6-12(24)22-10(18(27)28)3-5-31-7-11-13(25)14(26)17(30-11)23-4-2-9-15(19)20-8-21-16(9)23/h2,4,8,10-11,13-14,17,25-26H,3,5-7H2,1H3,(H,22,24)(H,27,28)(H2,19,20,21)/t10?,11-,13-,14-,17-/m1/s1
InChIKey
YHRPCDMWONJDBW-QIFOKDCASA-N
Compound name
4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.14746 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15474 200.7
[M+Na]+ 478.13668 204.7
[M-H]- 454.14018 201.7
[M+NH4]+ 473.18128 206.2
[M+K]+ 494.11062 203.0
[M+H-H2O]+ 438.14472 193.8
[M+HCOO]- 500.14566 209.6
[M+CH3COO]- 514.16131 229.3
[M+Na-2H]- 476.12213 196.7
[M]+ 455.14691 205.7
[M]- 455.14801 205.7
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.