2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate

C10H20N5O9P — CID 176535404

About 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate

2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate (PubChem CID 176535404) has the molecular formula C10H20N5O9P and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
• PubChem CID: 176535404
• Molecular Formula: C10H20N5O9P
• Molecular Weight: 385.27 g/mol
• Exact Mass: 385.10
• IUPAC Name: 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
• SMILES: O=C1OC(C(O)CO)C(O)=C1OP(=O)(O)O.[H]/N=C(\N)N=C(N)N(C)C
• InChI: InChI=1S/C6H9O9P.C4H11N5/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;1-9(2)4(7)8-3(5)6/h2,4,7-9H,1H2,(H2,11,12,13);1-2H3,(H5,5,6,7,8)
• InChIKey: WCFSGQPOMGRUGN-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 245.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.27
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?

The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate (CID 176535404) is 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate.

What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?

The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate is O=C1OC(C(O)CO)C(O)=C1OP(=O)(O)O.[H]/N=C(\N)N=C(N)N(C)C.

What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?

The InChIKey is WCFSGQPOMGRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O9P.C4H11N5/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;1-9(2)4(7)8-3(5)6/h2,4,7-9H,1H2,(H2,11,12,13);1-2H3,(H5,5,6,7,8).

What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate?

2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate has a molecular weight of 385.27 g/mol, XLogP of -3.10, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidoyl-1,1-dimethylguanidine;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 176535404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).