3DT

3-methylthymidine

Created:	2010-02-16
Last modified:	2011-06-04

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1 entries where 3DT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	3
Bond Count	35
Aromatic Bond Count	0

2D diagram of 3DT

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Chemical Component Summary
Name	3-methylthymidine
Systematic Name (OpenEye OEToolkits)	1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethyl-pyrimidine-2,4-dione
Formula	C₁₁ H₁₆ N₂ O₅
Molecular Weight	256.255
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO)O2
SMILES	OpenEye OEToolkits	1.7.0	CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O
Canonical SMILES	CACTVS	3.352	CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO)O2
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI	InChI	1.03	InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKey	InChI	1.03	JCVDICFLPGDHAT-DJLDLDEBSA-N

Related Resource References

Resource Name	Reference
PubChem	65062
ChEMBL	CHEMBL1230115

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