(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol

C14H19N3O3S — CID 137207319

IUPAC(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
SMILESC/N=C1\C[C@H]2SC([C@@H](O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C14H19N3O3S/c1-15-9-5-8-10(17-9)12(19)13(20)14(21-8)11(18)7-3-2-4-16-6-7/h2-4,6,8,10-14,18-20H,5H2,1H3,(H,15,17)/t8-,10+,11+,12-,13+,14?/m1/s1
InChIKeyDZMNJJNJPUGWBD-JIGKEEINSA-N
MW309.39 g/mol
LogP-0.29
Rot. Bonds2

About (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol

(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol (PubChem CID 137207319) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
PubChem CID137207319
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol
SMILESC/N=C1\C[C@H]2SC([C@@H](O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C14H19N3O3S/c1-15-9-5-8-10(17-9)12(19)13(20)14(21-8)11(18)7-3-2-4-16-6-7/h2-4,6,8,10-14,18-20H,5H2,1H3,(H,15,17)/t8-,10+,11+,12-,13+,14?/m1/s1
InChIKeyDZMNJJNJPUGWBD-JIGKEEINSA-N
XLogP-0.29
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The IUPAC name of (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol (CID 137207319) is (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol.
What is the SMILES notation for (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The canonical SMILES for (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol is C/N=C1\C[C@H]2SC([C@@H](O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2N1.
What is the InChIKey of (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
The InChIKey is DZMNJJNJPUGWBD-JIGKEEINSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-15-9-5-8-10(17-9)12(19)13(20)14(21-8)11(18)7-3-2-4-16-6-7/h2-4,6,8,10-14,18-20H,5H2,1H3,(H,15,17)/t8-,10+,11+,12-,13+,14?/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol?
(3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol has a molecular weight of 309.39 g/mol, XLogP of -0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-5-[(S)-hydroxy(pyridin-3-yl)methyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-thiopyrano[3,2-b]pyrrole-6,7-diol is sourced from PubChem (CID 137207319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).