[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol

C10H18N3O3S- — CID 163775590

IUPAC[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol
SMILESNC1C=CN([C@H]2CS[C@@H](CO)O2)CN([O-])CC1
InChIInChI=1S/C10H18N3O3S/c11-8-1-3-12(7-13(15)4-2-8)9-6-17-10(5-14)16-9/h1,3,8-10,14H,2,4-7,11H2/q-1/t8?,9-,10+/m1/s1
InChIKeyZDVLHURSSNNWMK-XVBQNVSMSA-N
MW260.34 g/mol
LogP-0.30
Rot. Bonds2

About [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol

[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol (PubChem CID 163775590) has the molecular formula C10H18N3O3S- and a molecular weight of 260.34 g/mol. Its IUPAC name is [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol
PubChem CID163775590
Molecular FormulaC10H18N3O3S-
Molecular Weight260.34 g/mol
Exact Mass260.11
IUPAC Name[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol
SMILESNC1C=CN([C@H]2CS[C@@H](CO)O2)CN([O-])CC1
InChIInChI=1S/C10H18N3O3S/c11-8-1-3-12(7-13(15)4-2-8)9-6-17-10(5-14)16-9/h1,3,8-10,14H,2,4-7,11H2/q-1/t8?,9-,10+/m1/s1
InChIKeyZDVLHURSSNNWMK-XVBQNVSMSA-N
XLogP-0.30
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol (CID 163775590) is [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol is NC1C=CN([C@H]2CS[C@@H](CO)O2)CN([O-])CC1.
What is the InChIKey of [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol?
The InChIKey is ZDVLHURSSNNWMK-XVBQNVSMSA-N. The full InChI is InChI=1S/C10H18N3O3S/c11-8-1-3-12(7-13(15)4-2-8)9-6-17-10(5-14)16-9/h1,3,8-10,14H,2,4-7,11H2/q-1/t8?,9-,10+/m1/s1.
What are the key properties of [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol?
[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol has a molecular weight of 260.34 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol is sourced from PubChem (CID 163775590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).