3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol

C8H11N3O4S — CID 79815553

IUPAC3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESNc1nc(SCC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c9-8-6(11(14)15)1-2-7(10-8)16-4-5(13)3-12/h1-2,5,12-13H,3-4H2,(H2,9,10)
InChIKeyOYBHPLXTUGENGB-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.02
Rot. Bonds5

About 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol

3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol (PubChem CID 79815553) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
PubChem CID79815553
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESNc1nc(SCC(O)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c9-8-6(11(14)15)1-2-7(10-8)16-4-5(13)3-12/h1-2,5,12-13H,3-4H2,(H2,9,10)
InChIKeyOYBHPLXTUGENGB-UHFFFAOYSA-N
XLogP0.02
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 80926673
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 79825659
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
CID 79016523
tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
CID 148695842
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
3-[(6-fluoro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79683055
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 80891363
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol (CID 79815553) is 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol is Nc1nc(SCC(O)CO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
The InChIKey is OYBHPLXTUGENGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c9-8-6(11(14)15)1-2-7(10-8)16-4-5(13)3-12/h1-2,5,12-13H,3-4H2,(H2,9,10).
What are the key properties of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol?
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol has a molecular weight of 245.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 79815553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).