(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

C14H26AsNO4S — CID 87693385

IUPAC(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
SMILESC[As](C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCO)O[C@@H]2S1
InChIInChI=1S/C14H26AsNO4S/c1-15(2)14-16-10-12(19)11(18)9(20-13(10)21-14)7-5-3-4-6-8-17/h9-13,17-19H,3-8H2,1-2H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyWAVKYLPVIRKQJH-SYLRKERUSA-N
MW379.35 g/mol
LogP1.18
Rot. Bonds7

About (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

(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 (PubChem CID 87693385) has the molecular formula C14H26AsNO4S and a molecular weight of 379.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87693385
Molecular FormulaC14H26AsNO4S
Molecular Weight379.35 g/mol
Exact Mass379.08
IUPAC Name(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
SMILESC[As](C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCO)O[C@@H]2S1
InChIInChI=1S/C14H26AsNO4S/c1-15(2)14-16-10-12(19)11(18)9(20-13(10)21-14)7-5-3-4-6-8-17/h9-13,17-19H,3-8H2,1-2H3/t9-,10-,11-,12-,13-/m1/s1
InChIKeyWAVKYLPVIRKQJH-SYLRKERUSA-N
XLogP1.18
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085558
(5R,6S,7R,7aR)-2-heptyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 101088188
(5R,6S,7R)-2-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(3-hydroxypropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551359
(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
(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
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 67205143

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[As](C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCO)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is WAVKYLPVIRKQJH-SYLRKERUSA-N. The full InChI is InChI=1S/C14H26AsNO4S/c1-15(2)14-16-10-12(19)11(18)9(20-13(10)21-14)7-5-3-4-6-8-17/h9-13,17-19H,3-8H2,1-2H3/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.35 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).