6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene

C24H32FN3O5S — CID 156579697

IUPAC6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene
SMILESF[C@@H]1[C@H](OC2CCCCO2)[C@@H](COC2CCCCO2)O[C@H]1N1C=C2CCC3=C2C(=N1)C=NSC3
InChIInChI=1S/C24H32FN3O5S/c25-22-23(33-20-6-2-4-10-30-20)18(13-31-19-5-1-3-9-29-19)32-24(22)28-12-15-7-8-16-14-34-26-11-17(27-28)21(15)16/h11-12,18-20,22-24H,1-10,13-14H2/t18-,19?,20?,22-,23-,24-/m1/s1
InChIKeyAFLUYNOYMZOKFB-WEYDDZAWSA-N
MW493.60 g/mol
LogP3.88
Rot. Bonds6

About 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene

6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene (PubChem CID 156579697) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene
PubChem CID156579697
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Name6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene
SMILESF[C@@H]1[C@H](OC2CCCCO2)[C@@H](COC2CCCCO2)O[C@H]1N1C=C2CCC3=C2C(=N1)C=NSC3
InChIInChI=1S/C24H32FN3O5S/c25-22-23(33-20-6-2-4-10-30-20)18(13-31-19-5-1-3-9-29-19)32-24(22)28-12-15-7-8-16-14-34-26-11-17(27-28)21(15)16/h11-12,18-20,22-24H,1-10,13-14H2/t18-,19?,20?,22-,23-,24-/m1/s1
InChIKeyAFLUYNOYMZOKFB-WEYDDZAWSA-N
XLogP3.88
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10409486
4-chloro-7-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23518324
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 52952607
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
CID 24866771
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]oxane
CID 92982921
2-(cyclohex-3-en-1-ylmethoxy)oxane
CID 12025488
2-(7-bicyclo[2.2.1]hepta-2,5-dienyloxy)oxane
CID 131843933
2-cycloheptyloxyoxane
CID 11735764
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)-2-(oxan-2-yloxymethyl)oxolan-3-yl] naphthalen-1-yl hydrogen phosphate
CID 70423813
3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90157832

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene?
The IUPAC name of 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene (CID 156579697) is 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene.
What is the SMILES notation for 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene?
The canonical SMILES for 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene is F[C@@H]1[C@H](OC2CCCCO2)[C@@H](COC2CCCCO2)O[C@H]1N1C=C2CCC3=C2C(=N1)C=NSC3.
What is the InChIKey of 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene?
The InChIKey is AFLUYNOYMZOKFB-WEYDDZAWSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c25-22-23(33-20-6-2-4-10-30-20)18(13-31-19-5-1-3-9-29-19)32-24(22)28-12-15-7-8-16-14-34-26-11-17(27-28)21(15)16/h11-12,18-20,22-24H,1-10,13-14H2/t18-,19?,20?,22-,23-,24-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene?
6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene has a molecular weight of 493.60 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-11-thia-6,7,10-triazatricyclo[6.4.1.04,13]trideca-1(13),4,7,9-tetraene is sourced from PubChem (CID 156579697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).