Creatine

C₄H₉N₃O₂ — CID 586

About Creatine

Creatine (PubChem CID 586) has the molecular formula C₄H₉N₃O₂ and a molecular weight of 131.13 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid.

Molecular Properties

• Compound Name: Creatine
• PubChem CID: 586
• Molecular Formula: C₄H₉N₃O₂
• Molecular Weight: 131.13 g/mol
• Exact Mass: 131.07
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid
• SMILES: [H]/N=C(\N)N(C)CC(=O)O
• InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
• InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 90.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	131.13
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Creatine?

The IUPAC name of Creatine (CID 586) is 2-[carbamimidoyl(methyl)amino]acetic acid.

What is the SMILES notation for Creatine?

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

What is the InChIKey of Creatine?

The InChIKey is CVSVTCORWBXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9).

What are the key properties of Creatine?

Creatine has a molecular weight of 131.13 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Creatine is sourced from PubChem (CID 586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 586 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4661 — approved-drug record (CC BY-SA 4.0)

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