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

C11H16N4O7 — CID 15087872

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C11H16N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,17-19H,3H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyALVXTNDDVFJVAI-UFGQHTETSA-N
MW316.27 g/mol
LogP-1.75
Rot. Bonds6

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 15087872) has the molecular formula C11H16N4O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-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-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID15087872
Molecular FormulaC11H16N4O7
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C11H16N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,17-19H,3H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyALVXTNDDVFJVAI-UFGQHTETSA-N
XLogP-1.75
TPSA185.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-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-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 15087872) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-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-hydroxy-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-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ALVXTNDDVFJVAI-UFGQHTETSA-N. The full InChI is InChI=1S/C11H16N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,17-19H,3H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of -1.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 15087872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).