(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C13H24N2O4S — CID 69082605

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCO)O[C@@H]2S1
InChIInChI=1S/C13H24N2O4S/c1-15(2)13-14-9-11(18)10(17)8(19-12(9)20-13)6-4-3-5-7-16/h8-12,16-18H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyVPSSJQUZEOPYSW-LZQZFOIKSA-N
MW304.41 g/mol
LogP0.02
Rot. Bonds5

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69082605) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69082605
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCO)O[C@@H]2S1
InChIInChI=1S/C13H24N2O4S/c1-15(2)13-14-9-11(18)10(17)8(19-12(9)20-13)6-4-3-5-7-16/h8-12,16-18H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyVPSSJQUZEOPYSW-LZQZFOIKSA-N
XLogP0.02
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-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

(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
(3aR,5R,6S,7R,7aR)-5-(3-hydroxypropyl)-2-[methyl(propyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085720
(3aR,5R,6S,7R,7aR)-2-dimethylarsanyl-5-(6-hydroxyhexyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 87693385
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxyhexyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084639
[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
CID 126597595
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxypentyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085870
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 158736009
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 158947715

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69082605) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCO)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is VPSSJQUZEOPYSW-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-15(2)13-14-9-11(18)10(17)8(19-12(9)20-13)6-4-3-5-7-16/h8-12,16-18H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 304.41 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 (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).