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1 DATA COMPILATION #PharmaFlow

Rochem Pemetrexed Ditromethamine

Synopsis

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Chemistry

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Also known as: Pemetrexed tromethamine, Uw86gb537a, Pemetrexed tromethamine [usan], 1851348-04-3, Pemetrexed tromethamine (usan), L-glutamic acid, n-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol, hydrate (1:2:2)

Molecular Formula

C₂₈H₄₇N₇O₁₄

Molecular Weight

705.7 g/mol

InChI Key

DUORKVZYABUEHW-AHJYMZSGSA-N

FDA UNII

UW86GB537A

1 2D Structure

Pemetrexed Ditromethamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;dihydrate

2.1.2 InChI

InChI=1S/C20H21N5O6.2C4H11NO3.2H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;2*5-4(1-6,2-7)3-8;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2;2*1H2/t13-;;;;/m0..../s1

2.1.3 InChI Key

DUORKVZYABUEHW-AHJYMZSGSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.O.O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.O.O

2.2 Other Identifiers

2.2.1 UNII

UW86GB537A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pemetrexed Tromethamine

2. Uw86gb537a

3. Pemetrexed Tromethamine [usan]

4. 1851348-04-3

5. Pemetrexed Tromethamine (usan)

6. L-glutamic Acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-, Compd. With 2-amino-2-(hydroxymethyl)-1,3-propanediol, Hydrate (1:2:2)

7. Unii-uw86gb537a

8. Chembl3989962

9. D11352

10. Pemetrexed Ditromethamine Dihydrate [who-dd]

11. Q27291301

12. N-(4-(2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic Acid Bis(2-amino-2-(hydroxymethyl)propane-1,3-diol) Salt, Dihydrate

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₇N₇O₁₄
Molecular Weight	705.7 g/mol
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	15
Exact Mass	705.31809920 g/mol
Monoisotopic Mass	705.31809920 g/mol
Topological Polar Surface Area	362 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	802
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5