N-(Purin-6-ylcarbamoyl)threonine

HCID 97693

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Basic information

CAS: 33422-66-1
Standard SMILES: CC(O)[C@H](NC(=O)Nc1ncnc2nc[nH]c12)C(=O)O
InChIKey: LRLURXLUACWPAF-AKGZTFGVSA-N
Molecular formula: C10H12N6O4
Average molar mass: 280.24 g/mol
Monoisotopic mass: 280.09200289

Overview

RN given refers to (L)-isomer; structure

Names & identifiers

Preferred name: N-(Purin-6-ylcarbamoyl)threonine
IUPAC: (2S)-3-hydroxy-2-(7H-purin-6-ylcarbamoylamino)butanoic acid

Names & synonyms

TC(6)AdeN(6)-(N-Threonylcarbonyl)adenineN-(Purin-6-ylcarbamoyl)threonine33422-66-1RefChem:162427Threonine, N-(purin-6-ylcarbamoyl)-, L-N-(Purin-6-ylcarbamoyl)-L-threonineNSC 144743L-Threonine, N-((1H-purin-6-ylamino)carbonyl)-SCHEMBL9267351

Database identifiers

CAS: 33422-66-1
PubChem CID: 97693

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 153 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 381

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