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Pemetrexed Disodium Hydrate

CAT: 1568-C12945-1gSize: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C12945-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
357166-30-4
Synonyms
LY-231514 Disodium Hydrate
Target
DHFR
Applications
Cell Cycle
Smiles
C1=CC (=CC=C1CCC2=CNC3=C2C (=O) NC (=N3) N) C (=O) NC (CCC (=O) [O-]) C (=O) [O-].C1=CC (=CC=C1CCC2=CNC3=C2C (=O) NC (=N3) N) C (=O) NC (CCC (=O) [O-]) C (=O) [O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C20H21N5O6.5/2H2O.2Na
Additionnal Information
Pemetrexed Disodium Hydrate (LY-231514) is a novel antifolate and antimetabolite for TS, DHFR and GARFT with Ki of 1.3 nM, 7.2 nM and 65 nM, respectively. Pemetrexed Disodium Hydrate stimulates autophagy and apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

Pemetrexed Disodium Hemipentahydrate

See also: Pemetrexed (has active moiety); Pemetrexed Disodium (annotation moved to).

CAS Number357166-30-4
PubChem CID135564527
IUPAC Nametetrasodium;bis((2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate);pentahydrate
Molecular FormulaC40H48N10Na4O17
Molecular Weight1032.8
Topological Polar Surface Area390
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Heavy Atom Count71
Formal Charge0
Complexity737
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/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
InChIKey
ZCTCZKWJFTYNMZ-WKUCUCPSSA-J
Chemical Structure
2D Structure
2D structure of Pemetrexed Disodium Hemipentahydrate
CAS: 357166-30-4
CID: 135564527
Formula: C40H48N10Na4O17
MW: 1032.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1032.8
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Exact Mass1032.27896723
Monoisotopic Mass1032.27896723
Topological Polar Surface Area390 Ų
Heavy Atom Count71
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count11
Compound Is CanonicalizedYes

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MBS578789Pemetrexed Disodium Hydrate
A3707-100Pemetrexed disodium hemipenta hydrate
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HY-13781-01Pemetrexed (disodium hemipenta hydrate)
A15207-5000Pemetrexed disodium hemipenta hydrate 5000mg
A15207-1000Pemetrexed disodium hemipenta hydrate 1000mg
A15207-500Pemetrexed disodium hemipenta hydrate 500mg
HY-13781R-01Pemetrexed (disodium hemipenta hydrate) (Standard)
A15207-200Pemetrexed disodium hemipenta hydrate 200mg
A15207-100Pemetrexed disodium hemipenta hydrate 100mg

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