(South)-Methanocarba-Thymidine
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Molecular Identity
(South)-Methanocarba-Thymidine
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
PubChem CID: 447628
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-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)C23CC2C(C(C3)O)COIsomeric SMILES
SMILES: CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)COSynonyms(18)
(SOUTH)-METHANOCARBA-THYMIDINERefChem:408300(South)-methanocarbathymidinesouth-methanocarbathymidine1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine(1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexane1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione[(S)-Methanocarba-T]South-Methanocarba-thymineSCTSCHEMBL21067386CHEBI:45586XRMLXZVSFIBRRJ-PEFMBERDSA-NDB02921
Data from PubChem (NCBI)
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Drug Network
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