PubChemLite - 6-mercaptopurine ribonucleoside 5'-diphosphate (C10H14N4O10P2S)

Structural Information

Molecular Formula

SMILES

C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

InChIKey

MHJZYMCYLFGDRD-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	444.99788	187.8
[M+Na]+	466.97982	191.2
[M+NH4]+	462.02442	186.3
[M+K]+	482.95376	197.9
[M-H]-	442.98332	181.6
[M+Na-2H]-	464.96527	184.0
[M]+	443.99005	185.8
[M]-	443.99115	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.99788

187.8

[M+Na]+

466.97982

191.2

[M+NH4]+

462.02442

186.3

[M+K]+

482.95376

197.9

[M-H]-

442.98332

181.6

[M+Na-2H]-

464.96527

184.0

[M]+

443.99005

185.8

[M]-

443.99115

185.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-mercaptopurine ribonucleoside 5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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