(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride

C29H48F2N4O6 — CID 158831876

IUPAC(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC(=O)Nc1ccn(C2OC(CO)C(O)C2F)c(=O)n1.F
InChIInChI=1S/C29H47FN4O6.FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(36)31-20-25(37)32-23-18-19-34(29(39)33-23)28-26(30)27(38)22(21-35)40-28;/h9-10,18-19,22,26-28,35,38H,2-8,11-17,20-21H2,1H3,(H,31,36)(H,32,33,37,39);1H/b10-9+;
InChIKeyIXDKQTQQZALBRG-RRABGKBLSA-N
MW586.72 g/mol
LogP4.08
Rot. Bonds20

About (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride

(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride (PubChem CID 158831876) has the molecular formula C29H48F2N4O6 and a molecular weight of 586.72 g/mol. Its IUPAC name is (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride.

Molecular Properties

Compound Name(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride
PubChem CID158831876
Molecular FormulaC29H48F2N4O6
Molecular Weight586.72 g/mol
Exact Mass586.35
IUPAC Name(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC(=O)Nc1ccn(C2OC(CO)C(O)C2F)c(=O)n1.F
InChIInChI=1S/C29H47FN4O6.FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(36)31-20-25(37)32-23-18-19-34(29(39)33-23)28-26(30)27(38)22(21-35)40-28;/h9-10,18-19,22,26-28,35,38H,2-8,11-17,20-21H2,1H3,(H,31,36)(H,32,33,37,39);1H/b10-9+;
InChIKeyIXDKQTQQZALBRG-RRABGKBLSA-N
XLogP4.08
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride?
The IUPAC name of (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride (CID 158831876) is (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride.
What is the SMILES notation for (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride?
The canonical SMILES for (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride is CCCCCCCC/C=C/CCCCCCCC(=O)NCC(=O)Nc1ccn(C2OC(CO)C(O)C2F)c(=O)n1.F.
What is the InChIKey of (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride?
The InChIKey is IXDKQTQQZALBRG-RRABGKBLSA-N. The full InChI is InChI=1S/C29H47FN4O6.FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(36)31-20-25(37)32-23-18-19-34(29(39)33-23)28-26(30)27(38)22(21-35)40-28;/h9-10,18-19,22,26-28,35,38H,2-8,11-17,20-21H2,1H3,(H,31,36)(H,32,33,37,39);1H/b10-9+;.
What are the key properties of (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride?
(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride has a molecular weight of 586.72 g/mol, XLogP of 4.08, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride is sourced from PubChem (CID 158831876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).