(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one

C5H9N3O4 — CID 123777973

IUPAC(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one
SMILES[N-]=[N+]=NC[C@](O)(CO)C(=O)CO
InChIInChI=1S/C5H9N3O4/c6-8-7-2-5(12,3-10)4(11)1-9/h9-10,12H,1-3H2/t5-/m0/s1
InChIKeyJIWYWPPSGFKDGO-YFKPBYRVSA-N
MW175.14 g/mol
LogP-1.42
Rot. Bonds5

About (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one

(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one (PubChem CID 123777973) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one
PubChem CID123777973
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one
SMILES[N-]=[N+]=NC[C@](O)(CO)C(=O)CO
InChIInChI=1S/C5H9N3O4/c6-8-7-2-5(12,3-10)4(11)1-9/h9-10,12H,1-3H2/t5-/m0/s1
InChIKeyJIWYWPPSGFKDGO-YFKPBYRVSA-N
XLogP-1.42
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 123841420
CID 123841420

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one?
The IUPAC name of (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one (CID 123777973) is (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one.
What is the SMILES notation for (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one?
The canonical SMILES for (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one is [N-]=[N+]=NC[C@](O)(CO)C(=O)CO.
What is the InChIKey of (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one?
The InChIKey is JIWYWPPSGFKDGO-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9N3O4/c6-8-7-2-5(12,3-10)4(11)1-9/h9-10,12H,1-3H2/t5-/m0/s1.
What are the key properties of (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one?
(3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one has a molecular weight of 175.14 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azidomethyl)-1,3,4-trihydroxybutan-2-one is sourced from PubChem (CID 123777973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).