(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O4S — CID 71152366

IUPAC(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C11H18N2O4S/c14-5-6-8(15)9(16)7-10(17-6)18-11(12-7)13-3-1-2-4-13/h6-10,14-16H,1-5H2/t6-,7-,8+,9+,10-/m1/s1
InChIKeyLLEFGIVZIHLOID-FHNUBNKASA-N
MW274.34 g/mol
LogP-1.01
Rot. Bonds1

About (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 71152366) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID71152366
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C11H18N2O4S/c14-5-6-8(15)9(16)7-10(17-6)18-11(12-7)13-3-1-2-4-13/h6-10,14-16H,1-5H2/t6-,7-,8+,9+,10-/m1/s1
InChIKeyLLEFGIVZIHLOID-FHNUBNKASA-N
XLogP-1.01
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-(azetidin-1-yl)-5-(3-hydroxypropyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085558
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-(3-methoxyazetidin-1-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 90310508
(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57380297
(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084332
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(5R,6S,7R)-2-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
(3aR,4R,5R,6R,7aS)-2-(azetidin-1-yl)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 67480525
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(3-hydroxypropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 66551359
(3aR,5S,7S,7aR)-2-(azetidin-1-yl)-5-[(cyclopentylamino)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-7-ol
CID 69280845

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 71152366) is (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is OC[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LLEFGIVZIHLOID-FHNUBNKASA-N. The full InChI is InChI=1S/C11H18N2O4S/c14-5-6-8(15)9(16)7-10(17-6)18-11(12-7)13-3-1-2-4-13/h6-10,14-16H,1-5H2/t6-,7-,8+,9+,10-/m1/s1.
What are the key properties of (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 274.34 g/mol, XLogP of -1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 71152366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).