(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H21N5O7 — CID 6481551

About (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6481551) has the molecular formula C12H21N5O7 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 6481551
• Molecular Formula: C12H21N5O7
• Molecular Weight: 347.33 g/mol
• Exact Mass: 347.14
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NN
• InChI: InChI=1S/C12H21N5O7/c1-4(19)15-8-5(16-12(13)17-14)2-7(11(22)23)24-10(8)9(21)6(20)3-18/h2,5-6,8-10,18,20-21H,3,14H2,1H3,(H,15,19)(H,22,23)(H3,13,16,17)/t5-,6+,8+,9+,10+/m0/s1
• InChIKey: NQGINSJQPOIRSM-UFGQHTETSA-N
• XLogP: -4.28
• TPSA: 212.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.33
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6481551) is (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NN.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is NQGINSJQPOIRSM-UFGQHTETSA-N. The full InChI is InChI=1S/C12H21N5O7/c1-4(19)15-8-5(16-12(13)17-14)2-7(11(22)23)24-10(8)9(21)6(20)3-18/h2,5-6,8-10,18,20-21H,3,14H2,1H3,(H,15,19)(H,22,23)(H3,13,16,17)/t5-,6+,8+,9+,10+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of -4.28, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6481551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).