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MTH : Summary
Code
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MTH
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One-letter code
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X
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Molecule name
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2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
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Synonyms
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5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
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Systematic names
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Formula
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C12 H16 N4 O3 S
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Formal charge
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0
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Molecular weight
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296.345 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.341 |
CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O |
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IUPAC InChI | 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 |
IUPAC InChI key | WBPLMFVTQMIPLW-MFYTUXHUSA-N |
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wwPDB Information |
Atom count
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36 (20 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2002-12-12
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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