(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H18N6O4 — CID 71606075

IUPAC(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1
InChIInChI=1S/C15H18N6O4/c1-9(22)18-14-11(20-21-16)7-12(15(23)24)25-13(14)8-17-19-10-5-3-2-4-6-10/h2-7,11,13-14,17,19H,8H2,1H3,(H,18,22)(H,23,24)/t11-,13-,14+/m0/s1
InChIKeyFWZSENUFOYMLNV-FPMFFAJLSA-N
MW346.35 g/mol
LogP1.15
Rot. Bonds7

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

(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71606075) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71606075
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1
InChIInChI=1S/C15H18N6O4/c1-9(22)18-14-11(20-21-16)7-12(15(23)24)25-13(14)8-17-19-10-5-3-2-4-6-10/h2-7,11,13-14,17,19H,8H2,1H3,(H,18,22)(H,23,24)/t11-,13-,14+/m0/s1
InChIKeyFWZSENUFOYMLNV-FPMFFAJLSA-N
XLogP1.15
TPSA148.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71606075) is (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1.
What is the InChIKey of (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is FWZSENUFOYMLNV-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-9(22)18-14-11(20-21-16)7-12(15(23)24)25-13(14)8-17-19-10-5-3-2-4-6-10/h2-7,11,13-14,17,19H,8H2,1H3,(H,18,22)(H,23,24)/t11-,13-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-acetamido-4-azido-2-[(2-phenylhydrazinyl)methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71606075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).