N2-Boc-guanine-9-acetic acid

C₁₂H₁₅N₅O₅CAS 1028077-12-4309.28 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₅N₅O₅
Molar mass: 309.28 g/mol
Exact mass: 309.1073 Da
logP: 0.55Crippen estimate
Polar surface area: 139.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1028077-12-4

SMILES

CC(C)(C)OC(=O)NC1=NC2=C(C(=O)N1)N=CN2CC(=O)O

InChIKey

CALJQZKJKDPZDN-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N5O5/c1-12(2,3)22-11(21)16-10-14-8-7(9(20)15-10)13-5-17(8)4-6(18)19/h5H,4H2,1-3H3,(H,18,19)(H2,14,15,16,20,21)

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Names and synonyms

1 names

2-(2-((tert-Butoxycarbonyl)amino)-6-oxo-1H-purin-9(6H)-yl)acetic acid

Work with N2-Boc-guanine-9-acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-((tert-Butoxycarbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetic acid172405-16-252 % similar N2-(2-Methylpropanoyl)-guanosine64350-24-938 % similar N2-Isobutyryl-2'-deoxyguanosine68892-42-237 % similar (6-((tert-Butoxycarbonyl)amino)pyridin-3-yl)boronic acid883231-20-736 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-936 % similar (S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-635 % similar (Boc-aminooxy)acetic acid42989-85-535 % similar (4-Boc-aminophenyl)boronic acid380430-49-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine75128-73-3

Elsewhere

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