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

C20H27N5O5S — CID 71275770

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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(COc4ccc(C(C)O)cc4)nn3)O[C@@H]2S1
InChIInChI=1S/C20H27N5O5S/c1-3-21-20-22-16-18(28)17(27)15(30-19(16)31-20)9-25-8-13(23-24-25)10-29-14-6-4-12(5-7-14)11(2)26/h4-8,11,15-19,26-28H,3,9-10H2,1-2H3,(H,21,22)/t11?,15-,16-,17-,18-,19-/m1/s1
InChIKeyOJVMTTWASVHDFW-SDXFGKGNSA-N
MW449.53 g/mol
LogP0.44
Rot. Bonds7

About (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 71275770) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID71275770
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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(COc4ccc(C(C)O)cc4)nn3)O[C@@H]2S1
InChIInChI=1S/C20H27N5O5S/c1-3-21-20-22-16-18(28)17(27)15(30-19(16)31-20)9-25-8-13(23-24-25)10-29-14-6-4-12(5-7-14)11(2)26/h4-8,11,15-19,26-28H,3,9-10H2,1-2H3,(H,21,22)/t11?,15-,16-,17-,18-,19-/m1/s1
InChIKeyOJVMTTWASVHDFW-SDXFGKGNSA-N
XLogP0.44
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 71275770) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]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(COc4ccc(C(C)O)cc4)nn3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is OJVMTTWASVHDFW-SDXFGKGNSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-3-21-20-22-16-18(28)17(27)15(30-19(16)31-20)9-25-8-13(23-24-25)10-29-14-6-4-12(5-7-14)11(2)26/h4-8,11,15-19,26-28H,3,9-10H2,1-2H3,(H,21,22)/t11?,15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-[[4-(1-hydroxyethyl)phenoxy]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-[[4-(1-hydroxyethyl)phenoxy]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 449.53 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 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-[[4-(1-hydroxyethyl)phenoxy]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 71275770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).