N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C33H50FN4O8P — CID 123709035

IUPACN-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C33H50FN4O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(40)35-22-23-36-47(43,44-4-2)45-26-29-28(39)24-31(46-29)38-25-27(34)32(41)37-33(38)42/h5-6,8-9,11-12,14-15,17-18,25,28-29,31,39H,3-4,7,10,13,16,19-24,26H2,1-2H3,(H,35,40)(H,36,43)(H,37,41,42)
InChIKeyCMIHEOYDQRGBGH-UHFFFAOYSA-N
MW680.76 g/mol
LogP5.11
Rot. Bonds23

About N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123709035) has the molecular formula C33H50FN4O8P and a molecular weight of 680.76 g/mol. Its IUPAC name is N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123709035
Molecular FormulaC33H50FN4O8P
Molecular Weight680.76 g/mol
Exact Mass680.34
IUPAC NameN-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C33H50FN4O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(40)35-22-23-36-47(43,44-4-2)45-26-29-28(39)24-31(46-29)38-25-27(34)32(41)37-33(38)42/h5-6,8-9,11-12,14-15,17-18,25,28-29,31,39H,3-4,7,10,13,16,19-24,26H2,1-2H3,(H,35,40)(H,36,43)(H,37,41,42)
InChIKeyCMIHEOYDQRGBGH-UHFFFAOYSA-N
XLogP5.11
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 123709035) is N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OCC)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is CMIHEOYDQRGBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FN4O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(40)35-22-23-36-47(43,44-4-2)45-26-29-28(39)24-31(46-29)38-25-27(34)32(41)37-33(38)42/h5-6,8-9,11-12,14-15,17-18,25,28-29,31,39H,3-4,7,10,13,16,19-24,26H2,1-2H3,(H,35,40)(H,36,43)(H,37,41,42).
What are the key properties of N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 680.76 g/mol, XLogP of 5.11, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethoxy-[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123709035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).