5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid

C13H20N6O7 — CID 21148954

About 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid

5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid (PubChem CID 21148954) has the molecular formula C13H20N6O7 and a molecular weight of 372.34 g/mol. Its IUPAC name is 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid
• PubChem CID: 21148954
• Molecular Formula: C13H20N6O7
• Molecular Weight: 372.34 g/mol
• Exact Mass: 372.14
• IUPAC Name: 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(/N=C(\N)c1ncn(C2OC(CO)C(O)C2O)n1)C(=O)O
• InChI: InChI=1S/C13H20N6O7/c14-7(21)2-1-5(13(24)25)17-10(15)11-16-4-19(18-11)12-9(23)8(22)6(3-20)26-12/h4-6,8-9,12,20,22-23H,1-3H2,(H2,14,21)(H2,15,17)(H,24,25)
• InChIKey: DGGUFKQLCKUTEB-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 219.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.34
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid (CID 21148954) is 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid is NC(=O)CCC(/N=C(\N)c1ncn(C2OC(CO)C(O)C2O)n1)C(=O)O.

What is the InChIKey of 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid?

The InChIKey is DGGUFKQLCKUTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O7/c14-7(21)2-1-5(13(24)25)17-10(15)11-16-4-19(18-11)12-9(23)8(22)6(3-20)26-12/h4-6,8-9,12,20,22-23H,1-3H2,(H2,14,21)(H2,15,17)(H,24,25).

What are the key properties of 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid?

5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid has a molecular weight of 372.34 g/mol, XLogP of -3.69, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21148954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).