Raltitrexed

C₂₁H₂₂N₄O₆S — CID 135400182

About Raltitrexed

Raltitrexed (PubChem CID 135400182) has the molecular formula C₂₁H₂₂N₄O₆S and a molecular weight of 458.50 g/mol. Its IUPAC name is (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: Raltitrexed
• PubChem CID: 135400182
• Molecular Formula: C₂₁H₂₂N₄O₆S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.13
• IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
• SMILES: Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
• InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
• XLogP: 1.98
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Raltitrexed?

The IUPAC name of Raltitrexed (CID 135400182) is (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for Raltitrexed?

The canonical SMILES for Raltitrexed is Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.

What is the InChIKey of Raltitrexed?

The InChIKey is IVTVGDXNLFLDRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1.

What are the key properties of Raltitrexed?

Raltitrexed has a molecular weight of 458.50 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Raltitrexed is sourced from PubChem (CID 135400182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135400182 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2353 — approved-drug record (CC BY-SA 4.0)

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