[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid

C12H21N3O5S — CID 126597595

IUPAC[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
SMILESCCN(C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H21N3O5S/c1-4-15(12(18)19)5-6-8(16)9(17)7-10(20-6)21-11(13-7)14(2)3/h6-10,16-17H,4-5H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-/m1/s1
InChIKeySEZAQXSOCSYRPT-VVULQXIFSA-N
MW319.38 g/mol
LogP-0.53
Rot. Bonds3

About [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid

[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid (PubChem CID 126597595) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
PubChem CID126597595
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
SMILESCCN(C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H21N3O5S/c1-4-15(12(18)19)5-6-8(16)9(17)7-10(20-6)21-11(13-7)14(2)3/h6-10,16-17H,4-5H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-/m1/s1
InChIKeySEZAQXSOCSYRPT-VVULQXIFSA-N
XLogP-0.53
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid (CID 126597595) is [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid is CCN(C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid?
The InChIKey is SEZAQXSOCSYRPT-VVULQXIFSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-4-15(12(18)19)5-6-8(16)9(17)7-10(20-6)21-11(13-7)14(2)3/h6-10,16-17H,4-5H2,1-3H3,(H,18,19)/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid?
[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid has a molecular weight of 319.38 g/mol, XLogP of -0.53, 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)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid is sourced from PubChem (CID 126597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).