3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile

C14H24NO6PS — CID 90707760

IUPAC3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile
SMILES[3H][C@@H]1C[C@@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H]([3H])C[C@H]2O)[C@@H](CC)O1
InChIInChI=1S/C14H24NO6PS/c1-2-12-13(5-9-17-12)21-22(23,19-7-3-6-15)20-10-14-11(16)4-8-18-14/h11-14,16H,2-5,7-10H2,1H3/t11-,12-,13-,14-,22?/m1/s1/i8T,9T/t8-,9+,11+,12+,13+,14+,22?/m0
InChIKeyABJKFESIAXGZIU-IPLPJSHESA-N
MW369.40 g/mol
LogP1.89
Rot. Bonds9

About 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile

3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile (PubChem CID 90707760) has the molecular formula C14H24NO6PS and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile
PubChem CID90707760
Molecular FormulaC14H24NO6PS
Molecular Weight369.40 g/mol
Exact Mass369.12
IUPAC Name3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile
SMILES[3H][C@@H]1C[C@@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H]([3H])C[C@H]2O)[C@@H](CC)O1
InChIInChI=1S/C14H24NO6PS/c1-2-12-13(5-9-17-12)21-22(23,19-7-3-6-15)20-10-14-11(16)4-8-18-14/h11-14,16H,2-5,7-10H2,1H3/t11-,12-,13-,14-,22?/m1/s1/i8T,9T/t8-,9+,11+,12+,13+,14+,22?/m0
InChIKeyABJKFESIAXGZIU-IPLPJSHESA-N
XLogP1.89
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile (CID 90707760) is 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile is [3H][C@@H]1C[C@@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H]([3H])C[C@H]2O)[C@@H](CC)O1.
What is the InChIKey of 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile?
The InChIKey is ABJKFESIAXGZIU-IPLPJSHESA-N. The full InChI is InChI=1S/C14H24NO6PS/c1-2-12-13(5-9-17-12)21-22(23,19-7-3-6-15)20-10-14-11(16)4-8-18-14/h11-14,16H,2-5,7-10H2,1H3/t11-,12-,13-,14-,22?/m1/s1/i8T,9T/t8-,9+,11+,12+,13+,14+,22?/m0.
What are the key properties of 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile?
3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile has a molecular weight of 369.40 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,5R)-2-ethyl-5-tritiooxolan-3-yl]oxy-[[(2R,3R,5S)-3-hydroxy-5-tritiooxolan-2-yl]methoxy]phosphinothioyl]oxypropanenitrile is sourced from PubChem (CID 90707760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).