Basic information
- CAS
22181-94-8- Standard SMILES
CCOC(=O)CNC(=O)CCCCSc1ncnc2nc[nH]c12- InChIKey
GOZRRIWDZQPGMN-UHFFFAOYSA-N- Molecular formula
- C14H19N5O3S
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.12086066
Overview
Butocin is a S-substituted analog of mercaptopurine and purine antagonist with cytostatic activity. Butocin inhibits purine nucleotide synthesis and DNA replication.
Names & identifiers
- Preferred name
- N-(1-Oxo-5-(9H-purin-6-ylthio)pentyl)glycine ethyl ester
- IUPAC
- ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate
- English name
- ethyl N-[1-oxo-5-(1H-purin-6-ylthio)pentyl]glycinate
- Molecular formula
- C14H19N5O3S
- Molecular weight
- 337.4
Names & synonyms
Butocin22181-94-8Butocine523O15TF2ENSC172755butoglycinebenin spofaRefChem:926592N-(5-(6-purinylthio)valeryl)glycine ethyl esterN-(1-Oxo-5-(9H-purin-6-ylthio)pentyl)glycine ethyl ester244-821-4Benin
Show more names
Benin, 10 mM in DMSOInhibitor,inhibit,BeninN-[.delta.-(6-Purinylthio)valeryl]glycine ethyl ester
ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetateEthyl N-[1-oxo-5-(1H-purin-6-ylthio)pentyl]glycinateNSC-172755Ethyl (5-((7H-purin-6-yl)thio)pentanoyl)glycinateGlycine, N-[5-(purin-6-ylthio)valeryl]-, ethyl esterEthyl N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)glycinateGlycine, N-(5-(purin-6-ylthio)valeryl)-, ethyl esterGlycine, N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)-, ethyl ester
Database identifiers
- CAS
22181-94-8- PubChem CID
- 89617
- DTXSID
DTXSID80944832- ChEMBL
CHEMBL446088- UNII
- 523O15TF2E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
LogP0.91
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- color
- White to off-white
- FDA UNII
- 523 O15TF2E · 523O15TF2E
Chemistry & industry
Applications
UsesBenin is a potent cytostatic agent that can be used for the treatment of generalized carcinoma of the breast.
Suppliers13 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Aladdin Scientific[email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海珞珐生化科技有限公司021-51111890 15317326293 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
西安齐岳生物科技有限公司400-400-6966-012-012 17778955912 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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