Creatinolfosfate

C₄H₁₂N₃O₄P — CID 23342

About Creatinolfosfate

Creatinolfosfate (PubChem CID 23342) has the molecular formula C₄H₁₂N₃O₄P and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: Creatinolfosfate
• PubChem CID: 23342
• Molecular Formula: C₄H₁₂N₃O₄P
• Molecular Weight: 197.13 g/mol
• Exact Mass: 197.06
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate
• SMILES: [H]/N=C(\N)N(C)CCOP(=O)(O)O
• InChI: InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)
• InChIKey: FOIPWTMKYXWFGC-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 119.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.13
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Creatinolfosfate?

The IUPAC name of Creatinolfosfate (CID 23342) is 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate.

What is the SMILES notation for Creatinolfosfate?

The canonical SMILES for Creatinolfosfate is [H]/N=C(\N)N(C)CCOP(=O)(O)O.

What is the InChIKey of Creatinolfosfate?

The InChIKey is FOIPWTMKYXWFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10).

What are the key properties of Creatinolfosfate?

Creatinolfosfate has a molecular weight of 197.13 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Creatinolfosfate is sourced from PubChem (CID 23342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23342 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 739 — approved-drug record (CC BY-SA 4.0)

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