3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C12H21FNO3P — CID 87153852

IUPAC3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILES[2H]C[C@H]1O[C@@H](C)[C@@H](C)[C@H](F)[C@@H]1OP(C)OCCC#N
InChIInChI=1S/C12H21FNO3P/c1-8-9(2)16-10(3)12(11(8)13)17-18(4)15-7-5-6-14/h8-12H,5,7H2,1-4H3/t8-,9+,10-,11+,12-,18?/m1/s1/i3D
InChIKeyYEHJYQWWODXPBX-JIOLWICUSA-N
MW278.28 g/mol
LogP3.02
Rot. Bonds6

About 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 87153852) has the molecular formula C12H21FNO3P and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
PubChem CID87153852
Molecular FormulaC12H21FNO3P
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Name3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILES[2H]C[C@H]1O[C@@H](C)[C@@H](C)[C@H](F)[C@@H]1OP(C)OCCC#N
InChIInChI=1S/C12H21FNO3P/c1-8-9(2)16-10(3)12(11(8)13)17-18(4)15-7-5-6-14/h8-12H,5,7H2,1-4H3/t8-,9+,10-,11+,12-,18?/m1/s1/i3D
InChIKeyYEHJYQWWODXPBX-JIOLWICUSA-N
XLogP3.02
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R,5R)-2-(deuteriomethyl)-4,4-difluoro-5-methyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 58060793
3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
CID 58048629
3-[[(2S,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 175620903
3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile
CID 58689682
3-[chloro(methyl)phosphanyl]oxypropanenitrile
CID 20605747
3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 135999155
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 165030640
2-[2-[2-cyanoethoxy(methyl)phosphanyl]oxyethoxy]ethylazanide;rutherfordium
CID 173481454
[(2S,5R)-5-ethyl-2,4-dimethyloxolan-3-yl]oxy-methyl-[[(2S,5S)-3,4,5-trimethyloxolan-2-yl]methoxy]phosphane
CID 59637572
CID 162138713
CID 162138713
(2R,4aR,8R)-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol;(2R,4aR,8S)-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol;(2R,4aR,8S)-8-fluoro-7,7-dimethyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine;3-bis[di(propan-2-yl)amino]phosphorylpropanenitrile;chloro-deuterio-tritiomethane;(2R,4S)-2-(deuteriomethyl)-4-fluoro-5,5-dimethyloxan-3-ol;3-[[(2R,4S)-2-(deuteriomethyl)-4-fluoro-5,5-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile;(2R,4S)-4-fluoro-2-(hydroxymethyl)-5,5-dimethyloxan-3-ol;methane;bis(tritiooxymethane)
CID 160697918

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 87153852) is 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is [2H]C[C@H]1O[C@@H](C)[C@@H](C)[C@H](F)[C@@H]1OP(C)OCCC#N.
What is the InChIKey of 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is YEHJYQWWODXPBX-JIOLWICUSA-N. The full InChI is InChI=1S/C12H21FNO3P/c1-8-9(2)16-10(3)12(11(8)13)17-18(4)15-7-5-6-14/h8-12H,5,7H2,1-4H3/t8-,9+,10-,11+,12-,18?/m1/s1/i3D.
What are the key properties of 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 278.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 87153852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).