Pemetrexed Disodium

C₂₀H₁₉N₅Na₂O₆ — CID 135413520

About Pemetrexed Disodium

Pemetrexed Disodium (PubChem CID 135413520) has the molecular formula C₂₀H₁₉N₅Na₂O₆ and a molecular weight of 471.38 g/mol. Its IUPAC name is disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: Pemetrexed Disodium
• PubChem CID: 135413520
• Molecular Formula: C₂₀H₁₉N₅Na₂O₆
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.11
• IUPAC Name: disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
• SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]
• InChI: InChI=1S/C20H21N5O6.2Na/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;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1
• InChIKey: NYDXNILOWQXUOF-GXKRWWSZSA-L
• XLogP: -7.99
• TPSA: 196.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	-7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Pemetrexed Disodium?

The IUPAC name of Pemetrexed Disodium (CID 135413520) is disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.

What is the SMILES notation for Pemetrexed Disodium?

The canonical SMILES for Pemetrexed Disodium is Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+].

What is the InChIKey of Pemetrexed Disodium?

The InChIKey is NYDXNILOWQXUOF-GXKRWWSZSA-L. The full InChI is InChI=1S/C20H21N5O6.2Na/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;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1.

What are the key properties of Pemetrexed Disodium?

Pemetrexed Disodium has a molecular weight of 471.38 g/mol, XLogP of -7.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Pemetrexed Disodium is sourced from PubChem (CID 135413520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135413520 — identifiers, structure, computed properties (public domain)

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