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

C14H21N5O8 — CID 10834076

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10834076) has the molecular formula C14H21N5O8 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10834076
• Molecular Formula: C14H21N5O8
• Molecular Weight: 387.35 g/mol
• Exact Mass: 387.14
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: [H]/N=C(/CO[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CN=[N+]=[N-])[C@@H]1NC(C)=O)OC
• InChI: InChI=1S/C14H21N5O8/c1-6(20)18-11-8(26-5-10(15)25-2)3-9(14(23)24)27-13(11)12(22)7(21)4-17-19-16/h3,7-8,11-13,15,21-22H,4-5H2,1-2H3,(H,18,20)(H,23,24)/b15-10-/t7-,8+,11-,12-,13-/m1/s1
• InChIKey: OXTBDIZIYHRUIM-CYGUNSDXSA-N
• XLogP: -1.10
• TPSA: 207.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.35
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10834076) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

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

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

The InChIKey is OXTBDIZIYHRUIM-CYGUNSDXSA-N. The full InChI is InChI=1S/C14H21N5O8/c1-6(20)18-11-8(26-5-10(15)25-2)3-9(14(23)24)27-13(11)12(22)7(21)4-17-19-16/h3,7-8,11-13,15,21-22H,4-5H2,1-2H3,(H,18,20)(H,23,24)/b15-10-/t7-,8+,11-,12-,13-/m1/s1.

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of -1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-(2-imino-2-methoxyethoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10834076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).