chempirical

Pemetrexed disodium hemipentahydrate

C40H48N10Na4O17CAS 357166-30-41032.84 g/mol

Open in Covalent MOL file
HNONHNH2NOHNOO−OO−HNONHNNH2ONHOO−OO−H2OH2OH2OH2OH2ONa+Na+Na+Na+
AmideCarboxylic acidPrimary amine

Properties

Molecular formula
C40H48N10Na4O17
Molar mass
1032.84 g/mol
Exact mass
1032.2790 Da
logP
-20.11Crippen estimate
Polar surface area
551.3 Ų
H-bond donors / acceptors
8 / 16
Rotatable bonds
18
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
357166-30-4
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+]
InChIKey
ZCTCZKWJFTYNMZ-WKUCUCPSSA-J
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

Weigh it out

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

Work with Pemetrexed disodium hemipentahydrate

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

Tifolar150399-23-860 % similar Leucovorin calcium pentahydrate6035-45-651 % similar Levomefolate calcium151533-22-149 % similar Calcium mefolinate26560-38-349 % similar Sodium methotrexate7413-34-542 % similar Zinc(II) (S)-2-(4-(methylamino)benzamido)pentanedioate66104-81-241 % similar Pemetrexed137281-23-338 % similar Calcium folinate1492-18-835 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook