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

C16H23N3O4S — CID 136969015

IUPAC(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCc3ccc(C)nc3)O[C@@H]2S1
InChIInChI=1S/C16H23N3O4S/c1-8-4-5-10(6-18-8)7-22-9(2)14-13(21)12(20)11-15(23-14)24-16(17-3)19-11/h4-6,9,11-15,20-21H,7H2,1-3H3,(H,17,19)/t9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyABGZYEQKKULFKS-MMKLUXSESA-N
MW353.44 g/mol
LogP0.43
Rot. Bonds4

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

(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136969015) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136969015
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCc3ccc(C)nc3)O[C@@H]2S1
InChIInChI=1S/C16H23N3O4S/c1-8-4-5-10(6-18-8)7-22-9(2)14-13(21)12(20)11-15(23-14)24-16(17-3)19-11/h4-6,9,11-15,20-21H,7H2,1-3H3,(H,17,19)/t9-,11+,12+,13-,14+,15+/m0/s1
InChIKeyABGZYEQKKULFKS-MMKLUXSESA-N
XLogP0.43
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136969015) is (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](C)OCc3ccc(C)nc3)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is ABGZYEQKKULFKS-MMKLUXSESA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-8-4-5-10(6-18-8)7-22-9(2)14-13(21)12(20)11-15(23-14)24-16(17-3)19-11/h4-6,9,11-15,20-21H,7H2,1-3H3,(H,17,19)/t9-,11+,12+,13-,14+,15+/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 353.44 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-methylimino-5-[(1S)-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136969015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).