3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H27N7O6 — CID 20836076

About 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 20836076) has the molecular formula C13H27N7O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 20836076
• Molecular Formula: C13H27N7O6
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.20
• IUPAC Name: 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)NC1C(NC(N)N)C=C(C(=O)O)OC1C(NCNN)C(O)CO
• InChI: InChI=1S/C13H27N7O6/c1-5(22)19-9-6(20-13(14)15)2-8(12(24)25)26-11(9)10(7(23)3-21)17-4-18-16/h2,6-7,9-11,13,17-18,20-21,23H,3-4,14-16H2,1H3,(H,19,22)(H,24,25)
• InChIKey: LEWZXRGUCGWKBP-UHFFFAOYSA-N
• XLogP: -5.25
• TPSA: 230.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 20836076) is 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)NC1C(NC(N)N)C=C(C(=O)O)OC1C(NCNN)C(O)CO.

What is the InChIKey of 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is LEWZXRGUCGWKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N7O6/c1-5(22)19-9-6(20-13(14)15)2-8(12(24)25)26-11(9)10(7(23)3-21)17-4-18-16/h2,6-7,9-11,13,17-18,20-21,23H,3-4,14-16H2,1H3,(H,19,22)(H,24,25).

What are the key properties of 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of -5.25, 10 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-4-(diaminomethylamino)-2-[1-(hydrazinylmethylamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 20836076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).