(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol

C10H13ClN4O3 — CID 90686026

IUPAC(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol
SMILES[N-]=[N+]=N[C@@H](CO)[C@H](O)[C@H](O)Cc1cccnc1Cl
InChIInChI=1S/C10H13ClN4O3/c11-10-6(2-1-3-13-10)4-8(17)9(18)7(5-16)14-15-12/h1-3,7-9,16-18H,4-5H2/t7-,8+,9-/m0/s1
InChIKeyPYOVVKDDPVIYAU-YIZRAAEISA-N
MW272.69 g/mol
LogP0.67
Rot. Bonds6

About (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol

(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol (PubChem CID 90686026) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol
PubChem CID90686026
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol
SMILES[N-]=[N+]=N[C@@H](CO)[C@H](O)[C@H](O)Cc1cccnc1Cl
InChIInChI=1S/C10H13ClN4O3/c11-10-6(2-1-3-13-10)4-8(17)9(18)7(5-16)14-15-12/h1-3,7-9,16-18H,4-5H2/t7-,8+,9-/m0/s1
InChIKeyPYOVVKDDPVIYAU-YIZRAAEISA-N
XLogP0.67
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol (CID 90686026) is (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol is [N-]=[N+]=N[C@@H](CO)[C@H](O)[C@H](O)Cc1cccnc1Cl.
What is the InChIKey of (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol?
The InChIKey is PYOVVKDDPVIYAU-YIZRAAEISA-N. The full InChI is InChI=1S/C10H13ClN4O3/c11-10-6(2-1-3-13-10)4-8(17)9(18)7(5-16)14-15-12/h1-3,7-9,16-18H,4-5H2/t7-,8+,9-/m0/s1.
What are the key properties of (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol?
(2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol has a molecular weight of 272.69 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-azido-5-(2-chloro-3-pyridinyl)pentane-1,3,4-triol is sourced from PubChem (CID 90686026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).