-
Name
N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate
- EINECS 814-356-7
- CAS No. 357166-30-4
- Density
- Solubility
- Melting Point
- Formula C20H21N5O6.5/2H2O.2Na
- Boiling Point
- Molecular Weight 1032.82000
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Pemetrexed disodium 2.5 hydrate; Pemetrexed disodium hemipenta hydrate; N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate; Pemetrexeddisodiumhydrate; V2356;
- PSA 439.99000
- LogP -2.38330
Pemetrexed disodium hydrate Specification
The systematic name of Pemetrexed disodium hydrate is tetrasodium (2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate pentahydrate. With the CAS registry number 357166-30-4, it is also named as N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate. In addition, its molecular formula is 2(C20H19N5Na2O6).5(H2O) and its molecular weight is 1032.84.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
(2)InChI: InChI=1/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(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;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1
(3)InChIKey: ZCTCZKWJFTYNMZ-RDJZXEORBY
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