Formula |
C22H27N9O4 |
IUPAC Name |
(2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-(dimethylamino)-5-oxo-pentanoic acid |
Molecular Mass |
481.508 g·mol−1 |
Heat of Formation |
-404.5 ± 16.7 kJ·mol−1 |
Dipole Moment |
10.29 ± 1.08 D |
Volume |
559.43 Å 3 |
Surface Area |
397.43 Å 2 |
HOMO Energy |
-8.80 ± 0.55 eV |
LUMO Energy |
-1.29 ± eV |
Point Group Symmetry |
C1
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Synonyms
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- (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-dimethylamino-5-keto-valeric acid
- (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-dimethylamino-5-oxo-pentanoic acid
- (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-dimethylamino-5-oxo-pentanoic acid
- (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-dimethylamino-5-oxopentanoic acid
- (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-dimethylamino-5-oxopentanoic acid
- methotrexate-gamma-dimethylamide
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BHFZGVOUGIGQGR-HNNXBMFYSA-N |
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Elements |
H
C
O
N
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