PubChemLite - 5-amino-6-(5-phospho-beta-d-ribosylamino)uracil (C9H15N4O9P)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O

InChI

InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1

InChIKey

LZEXYCAGPMYXLX-UMMCILCDSA-N

Compound name

[(2R,3S,4R,5R)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	355.06496	172.3
[M+Na]+	377.04690	177.4
[M-H]-	353.05040	168.8
[M+NH4]+	372.09150	178.1
[M+K]+	393.02084	176.1
[M+H-H2O]+	337.05494	162.7
[M+HCOO]-	399.05588	189.8
[M+CH3COO]-	413.07153	205.2
[M+Na-2H]-	375.03235	171.3
[M]+	354.05713	168.6
[M]-	354.05823	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.06496

172.3

[M+Na]+

377.04690

177.4

[M-H]-

353.05040

168.8

[M+NH4]+

372.09150

178.1

[M+K]+

393.02084

176.1

[M+H-H2O]+

337.05494

162.7

[M+HCOO]-

399.05588

189.8

[M+CH3COO]-

413.07153

205.2

[M+Na-2H]-

375.03235

171.3

[M]+

354.05713

168.6

[M]-

354.05823

168.6

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

5-amino-6-(5-phospho-beta-d-ribosylamino)uracil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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