2-desamino-2,3-dimethyl-N(10)-propargyl-5,8-dideazafolic acid
Basic information
- CAS
119820-56-3- Standard SMILES
C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1- InChIKey
ZZLZQCHJVCQSAK-QFIPXVFZSA-N- Molecular formula
- C26H26N4O6
- Average molar mass
- 490.5 g/mol
- Monoisotopic mass
- 490.18523456
Overview
RN & structure given in first source
Names & identifiers
- Preferred name
- 2-desamino-2,3-dimethyl-N(10)-propargyl-5,8-dideazafolic acid
- IUPAC
- (2S)-2-[[4-[(2,3-dimethyl-4-oxoquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
- English name
- 2-desamino-2,3-dimethyl-N(10)-propargyl-5,8-dideazafolic acid
- Molecular formula
- C26H26N4O6
- Molecular weight
- 490.50784
Names & synonyms
2-Desamino-2,3-dimethyl-N(10)-propargyl-5,8-dideazafolic acid119820-56-32-Deamino-2,3-DM-pddfDTXSID10152605RefChem:86760DTXCID3075096(2S)-2-[[4-[(2,3-dimethyl-4-oxoquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acidL-Glutamic acid, N-(4-(((3,4-dihydro-2,3-dimethyl-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)benzoyl)-N-(4-{[(2,3-Dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}benzoyl)-L-glutamic acidL-Glutamic acid, N-[4-[[(3,4-dihydro-2,3-dimethyl-4-oxo-6-quinazolinyl)methyl]-2-propyn-1-ylamino]benzoyl]-
Database identifiers
- CAS
119820-56-3- PubChem CID
- 128976
- DTXSID
DTXSID10152605
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 932
Physicochemical properties
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 3.46 · 3.46±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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