(North)-methanocarbathymidine
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Molecular Identity
(North)-methanocarbathymidine
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
PubChem CID: 445212
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a primary alcohol, a secondary alcohol, a carbobicyclic compound, a C-glycosyl pyrimidine and a pyrimidone. It is functionally related to a thymine.
2D Structure
Properties
C12H16N2O4
Molecular Formula
252.27
Molecular Weight
g/mol
252.1110
Exact Mass
Da
-0.5
XLogP
Drug-like (Lipinski: < 5)
89.9
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
461
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)OIsomeric SMILES
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)OSynonyms(20)
(North)-methanocarbathymidineLTM5S02010CHEBI:460261-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine1-((1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo(3.1.0)hexan-2-yl)thymine1-((1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo(3.1.0)hexanyl)-5-methylpyrimidine-2,4-dione1-((1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo(3.1.0)hex-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dioneRefChem:70185(N)-MCTnorth-methanocarbathymidineN-MCTN-Methanocarbathymidine156126-12-4
Data from PubChem (NCBI)
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