Aminopterin

C₁₉H₂₀N₈O₅CAS 54-62-6440.42 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine Secondary amine

Properties

Molecular formula: C₁₉H₂₀N₈O₅
Molar mass: 440.42 g/mol
Exact mass: 440.1557 Da
pKa: 3.9, 5.5
logP: 0.07Crippen estimate
Polar surface area: 220.1 Å²
H-bond donors / acceptors: 7 / 9
Rotatable bonds: 9
Stereocentres: Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H360 May damage fertility or the unborn child97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number

54-62-6

SMILES

N=c1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)[nH]1

InChIKey

TVZGACDUOSZQKY-LBPRGKRZSA-N

InChI

InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-
Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, L-
N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid
NSC 739
4-Aminopteroylglutamic acid
Aminopterine
4-Aminofolic acid
APGA
Pteramina
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Work with Aminopterin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methotrexate59-05-275 % similar Folic acid59-30-375 % similar Pralatrexate146464-95-172 % similar Tetrahydrofolic acid135-16-056 % similar Dihydrofolic acid4033-27-656 % similar 5-Methyltetrahydrofolic acid134-35-052 % similar Levomefolic acid31690-09-252 % similar Sodium methotrexate7413-34-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia