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

C19H25N5O4S — CID 71275812

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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(C(C)(O)c4ccccc4)nn3)O[C@@H]2S1
InChIInChI=1S/C19H25N5O4S/c1-3-20-18-21-14-16(26)15(25)12(28-17(14)29-18)9-24-10-13(22-23-24)19(2,27)11-7-5-4-6-8-11/h4-8,10,12,14-17,25-27H,3,9H2,1-2H3,(H,20,21)/t12-,14-,15-,16-,17-,19?/m1/s1
InChIKeyQMVVWAZGPYFKRA-RUJKWDNJSA-N
MW419.51 g/mol
LogP0.06
Rot. Bonds5

About (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 71275812) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID71275812
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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(C(C)(O)c4ccccc4)nn3)O[C@@H]2S1
InChIInChI=1S/C19H25N5O4S/c1-3-20-18-21-14-16(26)15(25)12(28-17(14)29-18)9-24-10-13(22-23-24)19(2,27)11-7-5-4-6-8-11/h4-8,10,12,14-17,25-27H,3,9H2,1-2H3,(H,20,21)/t12-,14-,15-,16-,17-,19?/m1/s1
InChIKeyQMVVWAZGPYFKRA-RUJKWDNJSA-N
XLogP0.06
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 71275812) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)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(C(C)(O)c4ccccc4)nn3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is QMVVWAZGPYFKRA-RUJKWDNJSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-3-20-18-21-14-16(26)15(25)12(28-17(14)29-18)9-24-10-13(22-23-24)19(2,27)11-7-5-4-6-8-11/h4-8,10,12,14-17,25-27H,3,9H2,1-2H3,(H,20,21)/t12-,14-,15-,16-,17-,19?/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)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 419.51 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[[4-(1-hydroxy-1-phenylethyl)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 71275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).