[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate

C11H19N3O5S — CID 66551926

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H19N3O5S/c1-3-13-11(17)18-4-5-7(15)8(16)6-9(19-5)20-10(12-2)14-6/h5-9,15-16H,3-4H2,1-2H3,(H,12,14)(H,13,17)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyDENDOEMNFYRLBS-JGKVKWKGSA-N
MW305.36 g/mol
LogP-1.13
Rot. Bonds3

About [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate

[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate (PubChem CID 66551926) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
PubChem CID66551926
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H19N3O5S/c1-3-13-11(17)18-4-5-7(15)8(16)6-9(19-5)20-10(12-2)14-6/h5-9,15-16H,3-4H2,1-2H3,(H,12,14)(H,13,17)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyDENDOEMNFYRLBS-JGKVKWKGSA-N
XLogP-1.13
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate with MolForge

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Related Compounds

[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl] N-ethylcarbamate
CID 140675222
N-[[(3aR,5R,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl]acetamide
CID 66549317
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-ethylcarbamate
CID 101002627
(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)-2-(dimethylamino)-6,7-dihydroxy-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
CID 126606491
(3aR,5R,6S,7R,7aR)-5-[(cyclopropylamino)methyl]-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66549508
(3aR,5S,6S,7R,7aR)-2-(ethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-5-carboxylic acid
CID 71271091
(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
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69280776
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate
CID 102312265
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]but-2-enamide
CID 78046962
(3aR,5R,6S,7R,7aR)-5-(aminomethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153303

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate (CID 66551926) is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate is CCNC(=O)OC[C@H]1O[C@@H]2SC(NC)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
The InChIKey is DENDOEMNFYRLBS-JGKVKWKGSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-3-13-11(17)18-4-5-7(15)8(16)6-9(19-5)20-10(12-2)14-6/h5-9,15-16H,3-4H2,1-2H3,(H,12,14)(H,13,17)/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate?
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate has a molecular weight of 305.36 g/mol, XLogP of -1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 66551926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).