Basic information
- CAS
66147-31-7- Standard SMILES
CCCCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O- InChIKey
AJOXYVRHUDHOGM-KRWDZBQOSA-N- Molecular formula
- C24H30N8O5
- Average molar mass
- 510.5 g/mol
- Monoisotopic mass
- 510.23391609
Names & identifiers
- Preferred name
- 5-Monobutyl methotrexate
- IUPAC
- 5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
- English name
- 5-monobutyl methotrexate
- Molecular formula
- C24H30N8O5
- Molecular weight
- 510.55
Names & synonyms
5-Monobutyl methotrexate66147-31-7gamma-MbmtxNSC 305986RefChem:1032295-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acidCHEMBL155016SCHEMBL14027299BDBM50028130NSC305986NSC-305986(2S)-5-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Show more names
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, 5-butyl ester
(gamma-n-Bu)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid 5-butyl esterL-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, 5-butyl ester
Database identifiers
- CAS
66147-31-7- PubChem CID
- 100477
- ChEMBL
CHEMBL155016
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 765
Chemistry & industry
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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