(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol

C11H20N2O3S — CID 137207304

IUPAC(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
SMILESCCC/N=C1\C[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C11H20N2O3S/c1-2-3-12-8-4-6-9(13-8)11(16)10(15)7(5-14)17-6/h6-7,9-11,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,9+,10-,11-/m1/s1
InChIKeyFYSCURFSFQYSCP-BTEFKNAISA-N
MW260.36 g/mol
LogP-0.65
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol (PubChem CID 137207304) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
PubChem CID137207304
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
SMILESCCC/N=C1\C[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C11H20N2O3S/c1-2-3-12-8-4-6-9(13-8)11(16)10(15)7(5-14)17-6/h6-7,9-11,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,9+,10-,11-/m1/s1
InChIKeyFYSCURFSFQYSCP-BTEFKNAISA-N
XLogP-0.65
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol with MolForge

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Related Compounds

(3aS,5R,6S,7R,7aS)-5-(hydroxymethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247208
(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 102087139
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
5-(2-fluoropropan-2-yl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137018947
(3aR,5S,6S,7R,7aR)-2-propylimino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 152765653
2-propylimino-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506885
5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137145499
(3aR,5R,6R,7S,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137030248
(3aR,5R,6R,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137083587
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
N-(2-cyanoethyl)-5-propyliminopyrrolidine-2-carboxamide
CID 135480742
N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
CID 126705030

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol (CID 137207304) is (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol is CCC/N=C1\C[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The InChIKey is FYSCURFSFQYSCP-BTEFKNAISA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-3-12-8-4-6-9(13-8)11(16)10(15)7(5-14)17-6/h6-7,9-11,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,9+,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol has a molecular weight of 260.36 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol is sourced from PubChem (CID 137207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).