(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C12H22N2O4S — CID 137137026

IUPAC(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCC[C@H](O)C1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22N2O4S/c1-3-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-2)14-7/h6-11,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,9-,10?,11+/m0/s1
InChIKeyIXRSVSKYORZIAC-RWJDOSFMSA-N
MW290.39 g/mol
LogP-0.32
Rot. Bonds4

About (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137137026) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137137026
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCCC[C@H](O)C1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22N2O4S/c1-3-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-2)14-7/h6-11,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,9-,10?,11+/m0/s1
InChIKeyIXRSVSKYORZIAC-RWJDOSFMSA-N
XLogP-0.32
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137137026) is (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CCCC[C@H](O)C1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is IXRSVSKYORZIAC-RWJDOSFMSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-3-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-2)14-7/h6-11,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+,9-,10?,11+/m0/s1.
What are the key properties of (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 290.39 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137137026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).