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

C11H21N3O3S — CID 118122576

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN[C@@H](C)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-5(12-2)9-8(16)7(15)6-10(17-9)18-11(13-6)14(3)4/h5-10,12,15-16H,1-4H3/t5-,6+,7+,8-,9+,10+/m0/s1
InChIKeyCPRWCZDIOFGEKJ-LZISRMJESA-N
MW275.37 g/mol
LogP-0.93
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 118122576) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID118122576
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN[C@@H](C)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21N3O3S/c1-5(12-2)9-8(16)7(15)6-10(17-9)18-11(13-6)14(3)4/h5-10,12,15-16H,1-4H3/t5-,6+,7+,8-,9+,10+/m0/s1
InChIKeyCPRWCZDIOFGEKJ-LZISRMJESA-N
XLogP-0.93
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 118122576) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(methylamino)ethyl]-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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN[C@@H](C)[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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is CPRWCZDIOFGEKJ-LZISRMJESA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-5(12-2)9-8(16)7(15)6-10(17-9)18-11(13-6)14(3)4/h5-10,12,15-16H,1-4H3/t5-,6+,7+,8-,9+,10+/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 275.37 g/mol, XLogP of -0.93, 2 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-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 118122576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).