2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate

C10H18N3O11P — CID 68932761

About 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate

2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate (PubChem CID 68932761) has the molecular formula C10H18N3O11P and a molecular weight of 387.24 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate
• PubChem CID: 68932761
• Molecular Formula: C10H18N3O11P
• Molecular Weight: 387.24 g/mol
• Exact Mass: 387.07
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate
• SMILES: O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[H]/N=C(\N)N(C)CC(=O)O
• InChI: InChI=1S/C6H9O9P.C4H9N3O2/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;1-7(4(5)6)2-3(8)9/h2,4,7-9H,1H2,(H2,11,12,13);2H2,1H3,(H3,5,6)(H,8,9)/t2-,4+;/m0./s1
• InChIKey: UEIAKOAOONTQLF-LEJBHHMKSA-N
• XLogP: -2.96
• TPSA: 244.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.24
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate?

The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate (CID 68932761) is 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate.

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

The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[H]/N=C(\N)N(C)CC(=O)O.

What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate?

The InChIKey is UEIAKOAOONTQLF-LEJBHHMKSA-N. The full InChI is InChI=1S/C6H9O9P.C4H9N3O2/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;1-7(4(5)6)2-3(8)9/h2,4,7-9H,1H2,(H2,11,12,13);2H2,1H3,(H3,5,6)(H,8,9)/t2-,4+;/m0./s1.

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

2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate has a molecular weight of 387.24 g/mol, XLogP of -2.96, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 68932761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).