5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione

C24H39N4O4P — CID 161428514

IUPAC5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCCP(OC1C[C@H](n2cc(/C=C/CC)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H39N4O4P/c1-8-10-12-19-16-27(24(30)26-23(19)29)22-15-21(20(9-2)31-22)32-33(14-11-13-25-7)28(17(3)4)18(5)6/h10,12,16-18,20-22H,8-9,11,13-15H2,1-6H3,(H,26,29,30)/b12-10+/t20-,21?,22-,33?/m1/s1
InChIKeyNJNPPETXUATDJW-UJBJOJJISA-N
MW478.57 g/mol
LogP4.78
Rot. Bonds12

About 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione

5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 161428514) has the molecular formula C24H39N4O4P and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID161428514
Molecular FormulaC24H39N4O4P
Molecular Weight478.57 g/mol
Exact Mass478.27
IUPAC Name5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCCP(OC1C[C@H](n2cc(/C=C/CC)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C
InChIInChI=1S/C24H39N4O4P/c1-8-10-12-19-16-27(24(30)26-23(19)29)22-15-21(20(9-2)31-22)32-33(14-11-13-25-7)28(17(3)4)18(5)6/h10,12,16-18,20-22H,8-9,11,13-15H2,1-6H3,(H,26,29,30)/b12-10+/t20-,21?,22-,33?/m1/s1
InChIKeyNJNPPETXUATDJW-UJBJOJJISA-N
XLogP4.78
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
(E)-N-[13-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,13-dioxotridecyl]-3-[1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 157412242
5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58672729
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140867476
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
CID 91377849
S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
CID 91397501
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
CID 102089075
CID 102089075

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione (CID 161428514) is 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione is [C-]#[N+]CCCP(OC1C[C@H](n2cc(/C=C/CC)c(=O)[nH]c2=O)O[C@@H]1CC)N(C(C)C)C(C)C.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NJNPPETXUATDJW-UJBJOJJISA-N. The full InChI is InChI=1S/C24H39N4O4P/c1-8-10-12-19-16-27(24(30)26-23(19)29)22-15-21(20(9-2)31-22)32-33(14-11-13-25-7)28(17(3)4)18(5)6/h10,12,16-18,20-22H,8-9,11,13-15H2,1-6H3,(H,26,29,30)/b12-10+/t20-,21?,22-,33?/m1/s1.
What are the key properties of 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 478.57 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-[(2R,5R)-4-[[di(propan-2-yl)amino]-(3-isocyanopropyl)phosphanyl]oxy-5-ethyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 161428514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).