Details of the Drug

General Information of Drug (ID: DMT3S72)

Drug Name

(South)-Methanocarba-Thymidine

Synonyms

(SOUTH)-METHANOCARBA-THYMIDINE; south-methanocarbathymidine; 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione; SCT; 1-[(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]hexane; [(S)-Methanocarba-T]; South-Methanocarba-thymine; AC1L9L1U; 2'-exo-Methanocarbathymidine; CHEBI:45586; XRMLXZVSFIBRRJ-PEFMBERDSA-N; DB02921

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

252.27

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H16N2O4
IUPAC Name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
InChI: InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKey: XRMLXZVSFIBRRJ-PEFMBERDSA-N