Leucovorin

C₂₀H₂₃N₇O₇ — CID 135403648

About Leucovorin

Leucovorin (PubChem CID 135403648) has the molecular formula C₂₀H₂₃N₇O₇ and a molecular weight of 473.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: Leucovorin
• PubChem CID: 135403648
• Molecular Formula: C₂₀H₂₃N₇O₇
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.17
• IUPAC Name: (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
• InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
• XLogP: -0.73
• TPSA: 219.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Leucovorin?

The IUPAC name of Leucovorin (CID 135403648) is (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for Leucovorin?

The canonical SMILES for Leucovorin is Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of Leucovorin?

The InChIKey is VVIAGPKUTFNRDU-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1.

What are the key properties of Leucovorin?

Leucovorin has a molecular weight of 473.45 g/mol, XLogP of -0.73, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Leucovorin is sourced from PubChem (CID 135403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135403648 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1232 — approved-drug record (CC BY-SA 4.0)

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