Edatrexate

Name: Edatrexate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₅N₇O₅ — CID 6917908

💊View drug profile → edatrexate

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid

SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

InChIInChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1

InChIKeyFSIRXIHZBIXHKT-MHTVFEQDSA-N

MW467.49 g/mol

LogP1.37

Rot. Bonds10

About Edatrexate

Edatrexate (PubChem CID 6917908) has the molecular formula C₂₂H₂₅N₇O₅ and a molecular weight of 467.49 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name	Edatrexate
PubChem CID	6917908
Molecular Formula	C₂₂H₂₅N₇O₅
Molecular Weight	467.49 g/mol
Exact Mass	467.19
IUPAC Name	(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
SMILES	CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI	InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
InChIKey	FSIRXIHZBIXHKT-MHTVFEQDSA-N
XLogP	1.37
TPSA	207.30 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Edatrexate?

The IUPAC name of Edatrexate (CID 6917908) is (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for Edatrexate?

The canonical SMILES for Edatrexate is CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of Edatrexate?

The InChIKey is FSIRXIHZBIXHKT-MHTVFEQDSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1.

What are the key properties of Edatrexate?

Edatrexate has a molecular weight of 467.49 g/mol, XLogP of 1.37, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Edatrexate is sourced from PubChem (CID 6917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: E · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 6917908 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 986 — approved-drug record (CC BY-SA 4.0)

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