3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C18H28N3O6P — CID 174100754

IUPAC3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N
InChIInChI=1S/C18H28N3O6P/c1-5-9-18(6-2)15(27-28(4)25-12-7-10-19)14(24-3)16(26-18)21-11-8-13(22)20-17(21)23/h8,11,14-16H,5-7,9,12H2,1-4H3,(H,20,22,23)/t14?,15-,16-,18+,28?/m1/s1
InChIKeyNCSSUVRINTVRDF-SYPNUTEASA-N
MW413.41 g/mol
LogP2.29
Rot. Bonds10

About 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 174100754) has the molecular formula C18H28N3O6P and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
PubChem CID174100754
Molecular FormulaC18H28N3O6P
Molecular Weight413.41 g/mol
Exact Mass413.17
IUPAC Name3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N
InChIInChI=1S/C18H28N3O6P/c1-5-9-18(6-2)15(27-28(4)25-12-7-10-19)14(24-3)16(26-18)21-11-8-13(22)20-17(21)23/h8,11,14-16H,5-7,9,12H2,1-4H3,(H,20,22,23)/t14?,15-,16-,18+,28?/m1/s1
InChIKeyNCSSUVRINTVRDF-SYPNUTEASA-N
XLogP2.29
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.29
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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Related Compounds

3-[[(1R,3R,4S,7R)-1-(1-deuterioethyl)-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58338767
3-[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-8-sulfanylidene-1,7,9-trioxa-8λ5-phosphaspiro[4.5]decan-8-yl]oxy]propanenitrile
CID 123776110
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 165030640
[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-propyloxolan-3-yl] 4-oxohexanoate
CID 163641020
2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
CID 178052013
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[ethoxy(methyl)phosphoryl]cyclopropyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159139017

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 174100754) is 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is CCC[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N.
What is the InChIKey of 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is NCSSUVRINTVRDF-SYPNUTEASA-N. The full InChI is InChI=1S/C18H28N3O6P/c1-5-9-18(6-2)15(27-28(4)25-12-7-10-19)14(24-3)16(26-18)21-11-8-13(22)20-17(21)23/h8,11,14-16H,5-7,9,12H2,1-4H3,(H,20,22,23)/t14?,15-,16-,18+,28?/m1/s1.
What are the key properties of 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 413.41 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 174100754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).