N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C33H49F2N4O7P — CID 123747674

IUPACN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OC)OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O
InChIInChI=1S/C33H49F2N4O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(40)36-23-24-37-47(43,44-3)45-26-28-30(41)33(34,35)31(46-28)39-25-22-27(2)38-32(39)42/h5-6,8-9,11-12,14-15,17-18,22,25,28,30-31,41H,4,7,10,13,16,19-21,23-24,26H2,1-3H3,(H,36,40)(H,37,43)
InChIKeyDDEGAVCYVLEQEL-UHFFFAOYSA-N
MW682.75 g/mol
LogP5.84
Rot. Bonds22

About N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123747674) has the molecular formula C33H49F2N4O7P and a molecular weight of 682.75 g/mol. Its IUPAC name is N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123747674
Molecular FormulaC33H49F2N4O7P
Molecular Weight682.75 g/mol
Exact Mass682.33
IUPAC NameN-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OC)OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O
InChIInChI=1S/C33H49F2N4O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(40)36-23-24-37-47(43,44-3)45-26-28-30(41)33(34,35)31(46-28)39-25-22-27(2)38-32(39)42/h5-6,8-9,11-12,14-15,17-18,22,25,28,30-31,41H,4,7,10,13,16,19-21,23-24,26H2,1-3H3,(H,36,40)(H,37,43)
InChIKeyDDEGAVCYVLEQEL-UHFFFAOYSA-N
XLogP5.84
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 55.84
H-Bond Donors ≤ 53
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-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 123747674) is N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNP(=O)(OC)OCC1OC(n2ccc(C)nc2=O)C(F)(F)C1O.
What is the InChIKey of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is DDEGAVCYVLEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F2N4O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(40)36-23-24-37-47(43,44-3)45-26-28-30(41)33(34,35)31(46-28)39-25-22-27(2)38-32(39)42/h5-6,8-9,11-12,14-15,17-18,22,25,28,30-31,41H,4,7,10,13,16,19-21,23-24,26H2,1-3H3,(H,36,40)(H,37,43).
What are the key properties of N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 682.75 g/mol, XLogP of 5.84, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123747674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).