(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C12H20N2O4S — CID 69084144

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O4S/c1-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14(2)3/h4,6-11,15-17H,1,5H2,2-3H3/t6-,7+,8+,9-,10+,11+/m0/s1
InChIKeyIXKGHJJISVOHQF-OVHRRVLLSA-N
MW288.37 g/mol
LogP-0.60
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69084144) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-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-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69084144
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O4S/c1-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14(2)3/h4,6-11,15-17H,1,5H2,2-3H3/t6-,7+,8+,9-,10+,11+/m0/s1
InChIKeyIXKGHJJISVOHQF-OVHRRVLLSA-N
XLogP-0.60
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-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-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69084144) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-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-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-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-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=CC[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is IXKGHJJISVOHQF-OVHRRVLLSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-5-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14(2)3/h4,6-11,15-17H,1,5H2,2-3H3/t6-,7+,8+,9-,10+,11+/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 288.37 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxybut-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69084144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).