3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C17H23FN5O4P — CID 135999155

IUPAC3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCCC1OCC(n2cnc3c(=O)[nH]c(C)nc32)C(F)C1OP(C)OCCC#N
InChIInChI=1S/C17H23FN5O4P/c1-4-12-15(27-28(3)26-7-5-6-19)13(18)11(8-25-12)23-9-20-14-16(23)21-10(2)22-17(14)24/h9,11-13,15H,4-5,7-8H2,1-3H3,(H,21,22,24)
InChIKeyXWDVOJIYKDXWJY-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.37
Rot. Bonds7

About 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 135999155) has the molecular formula C17H23FN5O4P and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
PubChem CID135999155
Molecular FormulaC17H23FN5O4P
Molecular Weight411.37 g/mol
Exact Mass411.15
IUPAC Name3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCCC1OCC(n2cnc3c(=O)[nH]c(C)nc32)C(F)C1OP(C)OCCC#N
InChIInChI=1S/C17H23FN5O4P/c1-4-12-15(27-28(3)26-7-5-6-19)13(18)11(8-25-12)23-9-20-14-16(23)21-10(2)22-17(14)24/h9,11-13,15H,4-5,7-8H2,1-3H3,(H,21,22,24)
InChIKeyXWDVOJIYKDXWJY-UHFFFAOYSA-N
XLogP2.37
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.37
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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Launch Full Analysis

Related Compounds

2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
CID 170975337
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 165030640
N'-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166359
N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane
CID 160771082
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094102
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 172882969
3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 167553037
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155897635
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155054058

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 135999155) is 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is CCC1OCC(n2cnc3c(=O)[nH]c(C)nc32)C(F)C1OP(C)OCCC#N.
What is the InChIKey of 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is XWDVOJIYKDXWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN5O4P/c1-4-12-15(27-28(3)26-7-5-6-19)13(18)11(8-25-12)23-9-20-14-16(23)21-10(2)22-17(14)24/h9,11-13,15H,4-5,7-8H2,1-3H3,(H,21,22,24).
What are the key properties of 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 411.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)oxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 135999155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).