MTH

2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL

Created:	2002-12-12
Last modified:	2021-03-01

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4 entries where MTH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	4
Bond Count	38
Aromatic Bond Count	10

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Chemical Component Summary
Name	2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Synonyms	5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
Formula	C₁₂ H₁₆ N₄ O₃ S
Molecular Weight	296.345
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.341	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	WBPLMFVTQMIPLW-MFYTUXHUSA-N

Drug Info: DrugBank

DrugBank ID	DB02933
Name	5'-Deoxy-5'-(Methylthio)-Tubercidin
Groups	experimental
Synonyms	5'-Deoxy-5'-(Methylthio)-Tubercidin

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
S-methyl-5'-thioadenosine phosphorylase	MASGTTTTAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKI...	unknown
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGI...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682