(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C19H25N5O5S — CID 71275772

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Cn3cc(COc4ccccc4OC)nn3)O[C@@H]2S1
InChIInChI=1S/C19H25N5O5S/c1-3-20-19-21-15-17(26)16(25)14(29-18(15)30-19)9-24-8-11(22-23-24)10-28-13-7-5-4-6-12(13)27-2/h4-8,14-18,25-26H,3,9-10H2,1-2H3,(H,20,21)/t14-,15-,16-,17-,18-/m1/s1
InChIKeyVLBYINHDUDWITR-DUQPFJRNSA-N
MW435.51 g/mol
LogP0.39
Rot. Bonds7

About (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 71275772) has the molecular formula C19H25N5O5S and a molecular weight of 435.51 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-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-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID71275772
Molecular FormulaC19H25N5O5S
Molecular Weight435.51 g/mol
Exact Mass435.16
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Cn3cc(COc4ccccc4OC)nn3)O[C@@H]2S1
InChIInChI=1S/C19H25N5O5S/c1-3-20-19-21-15-17(26)16(25)14(29-18(15)30-19)9-24-8-11(22-23-24)10-28-13-7-5-4-6-12(13)27-2/h4-8,14-18,25-26H,3,9-10H2,1-2H3,(H,20,21)/t14-,15-,16-,17-,18-/m1/s1
InChIKeyVLBYINHDUDWITR-DUQPFJRNSA-N
XLogP0.39
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[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,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-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-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 71275772) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-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-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-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-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Cn3cc(COc4ccccc4OC)nn3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is VLBYINHDUDWITR-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H25N5O5S/c1-3-20-19-21-15-17(26)16(25)14(29-18(15)30-19)9-24-8-11(22-23-24)10-28-13-7-5-4-6-12(13)27-2/h4-8,14-18,25-26H,3,9-10H2,1-2H3,(H,20,21)/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 435.51 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 71275772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).