Pralatrexate

C₂₃H₂₃N₇O₅CAS 146464-95-1477.48 g/mol

Open in Covalent MOL file

Alkyne Amide Carboxylic acid Primary amine

Properties

Molecular formula: C₂₃H₂₃N₇O₅
Molar mass: 477.48 g/mol
Exact mass: 477.1761 Da
logP: 0.81Crippen estimate
Polar surface area: 208.0 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed66.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H340 May cause genetic defects16.7% of notifiers
H351 Suspected of causing cancer16.7% of notifiers
H360 May damage fertility or the unborn child83.3% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child16.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

146464-95-1

SMILES

C#CCC(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

InChIKey

OGSBUKJUDHAQEA-WMCAAGNKSA-N

InChI

InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

Weigh it out

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

Names and synonyms

7 names

L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-
PDX
Folotyn
NSC 754230
L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butynyl]benzoyl]-
N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-L-glutamic acid
10-Propargyl-10-deazaaminopterin

Work with Pralatrexate

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

Aminopterin54-62-672 % similar Methotrexate59-05-269 % similar Folic acid59-30-353 % similar Sodium methotrexate7413-34-547 % similar Dihydrofolic acid4033-27-645 % similar N-(4-Aminobenzoyl)-L-glutamic acid4271-30-145 % similar Pemetrexed137281-23-344 % similar Tetrahydrofolic acid135-16-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook