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

C12H23N3O4S — CID 66549506

IUPAC(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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](CNCCOC)O[C@@H]2S1
InChIInChI=1S/C12H23N3O4S/c1-3-14-12-15-8-10(17)9(16)7(19-11(8)20-12)6-13-4-5-18-2/h7-11,13,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyLYVJRPUEEUCAOL-ISUQUUIWSA-N
MW305.40 g/mol
LogP-1.25
Rot. Bonds6

About (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 66549506) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID66549506
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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](CNCCOC)O[C@@H]2S1
InChIInChI=1S/C12H23N3O4S/c1-3-14-12-15-8-10(17)9(16)7(19-11(8)20-12)6-13-4-5-18-2/h7-11,13,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1
InChIKeyLYVJRPUEEUCAOL-ISUQUUIWSA-N
XLogP-1.25
TPSA95.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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-[(2-methoxyethylamino)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-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 66549506) is (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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-[(2-methoxyethylamino)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-[(2-methoxyethylamino)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](CNCCOC)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LYVJRPUEEUCAOL-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-3-14-12-15-8-10(17)9(16)7(19-11(8)20-12)6-13-4-5-18-2/h7-11,13,16-17H,3-6H2,1-2H3,(H,14,15)/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-[(2-methoxyethylamino)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-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 305.40 g/mol, XLogP of -1.25, 6 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)-2-(ethylamino)-5-[(2-methoxyethylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 66549506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).