(2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19N7O6 — CID 101208674

About (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 101208674) has the molecular formula C12H19N7O6 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 101208674
• Molecular Formula: C12H19N7O6
• Molecular Weight: 357.33 g/mol
• Exact Mass: 357.14
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@@H](N=[N+]=[N-])[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C12H19N7O6/c1-4(21)16-8-5(17-12(13)14)2-7(11(23)24)25-10(8)9(18-19-15)6(22)3-20/h2,5-6,8-10,20,22H,3H2,1H3,(H,16,21)(H,23,24)(H4,13,14,17)/t5-,6-,8+,9-,10+/m0/s1
• InChIKey: WBRKSUZUTOIKFH-LAVLCPKXSA-N
• XLogP: -2.47
• TPSA: 229.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.33
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 101208674) is (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@@H](N=[N+]=[N-])[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.

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

The InChIKey is WBRKSUZUTOIKFH-LAVLCPKXSA-N. The full InChI is InChI=1S/C12H19N7O6/c1-4(21)16-8-5(17-12(13)14)2-7(11(23)24)25-10(8)9(18-19-15)6(22)3-20/h2,5-6,8-10,20,22H,3H2,1H3,(H,16,21)(H,23,24)(H4,13,14,17)/t5-,6-,8+,9-,10+/m0/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of -2.47, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 101208674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).