Canfosfamide

C₂₆H₄₀Cl₄N₅O₁₀PS — CID 5312109

About Canfosfamide

Canfosfamide (PubChem CID 5312109) has the molecular formula C₂₆H₄₀Cl₄N₅O₁₀PS and a molecular weight of 787.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: Canfosfamide
• PubChem CID: 5312109
• Molecular Formula: C₂₆H₄₀Cl₄N₅O₁₀PS
• Molecular Weight: 787.48 g/mol
• Exact Mass: 785.10
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1
• InChIKey: OJLHWPALWODJPQ-QNWVGRARSA-N
• XLogP: 1.70
• TPSA: 225.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.48
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Canfosfamide?

The IUPAC name of Canfosfamide (CID 5312109) is (2S)-2-amino-5-[[(2R)-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for Canfosfamide?

The canonical SMILES for Canfosfamide is N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O.

What is the InChIKey of Canfosfamide?

The InChIKey is OJLHWPALWODJPQ-QNWVGRARSA-N. The full InChI is InChI=1S/C26H40Cl4N5O10PS/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)/t20-,21-,23+/m0/s1.

What are the key properties of Canfosfamide?

Canfosfamide has a molecular weight of 787.48 g/mol, XLogP of 1.70, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Canfosfamide is sourced from PubChem (CID 5312109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5312109 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3062 — approved-drug record (CC BY-SA 4.0)

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