[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate

C11H14N3O4S+ — CID 5247273

IUPAC[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate
SMILESCC(=O)OC1C(CO)OC2C1Sc1nc(N)cc[n+]12
InChIInChI=1S/C11H13N3O4S/c1-5(16)17-8-6(4-15)18-10-9(8)19-11-13-7(12)2-3-14(10)11/h2-3,6,8-10,12,15H,4H2,1H3/p+1
InChIKeyMCYIOMOGSFYHDZ-UHFFFAOYSA-O
MW284.32 g/mol
LogP-0.75
Rot. Bonds2

About [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate

[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate (PubChem CID 5247273) has the molecular formula C11H14N3O4S+ and a molecular weight of 284.32 g/mol. Its IUPAC name is [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate.

Molecular Properties

Compound Name[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate
PubChem CID5247273
Molecular FormulaC11H14N3O4S+
Molecular Weight284.32 g/mol
Exact Mass284.07
IUPAC Name[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate
SMILESCC(=O)OC1C(CO)OC2C1Sc1nc(N)cc[n+]12
InChIInChI=1S/C11H13N3O4S/c1-5(16)17-8-6(4-15)18-10-9(8)19-11-13-7(12)2-3-14(10)11/h2-3,6,8-10,12,15H,4H2,1H3/p+1
InChIKeyMCYIOMOGSFYHDZ-UHFFFAOYSA-O
XLogP-0.75
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride
CID 74324882
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 22795102
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 118887942
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 70192411

Frequently Asked Questions

What is the IUPAC name of [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate?
The IUPAC name of [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate (CID 5247273) is [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate.
What is the SMILES notation for [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate?
The canonical SMILES for [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate is CC(=O)OC1C(CO)OC2C1Sc1nc(N)cc[n+]12.
What is the InChIKey of [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate?
The InChIKey is MCYIOMOGSFYHDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O4S/c1-5(16)17-8-6(4-15)18-10-9(8)19-11-13-7(12)2-3-14(10)11/h2-3,6,8-10,12,15H,4H2,1H3/p+1.
What are the key properties of [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate?
[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate has a molecular weight of 284.32 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate is sourced from PubChem (CID 5247273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).