1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

C56H78N3O8P — CID 90429187

IUPAC1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCc1ccccc1
InChIInChI=1S/C56H78N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-41-64-42-43-66-68(61,67-45-48-29-22-19-23-30-48)47-65-53(46-62-2)44-59-40-39-54(57-55(59)60)58-56(49-31-24-20-25-32-49,50-33-26-21-27-34-50)51-35-37-52(63-3)38-36-51/h19-27,29-40,53H,4-18,28,41-47H2,1-3H3,(H,57,58,60)/t53-,68?/m0/s1
InChIKeyAWHIJNMGBDOVEY-DQZVPXBUSA-N
MW952.23 g/mol
LogP13.35
Rot. Bonds37

About 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one

1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (PubChem CID 90429187) has the molecular formula C56H78N3O8P and a molecular weight of 952.23 g/mol. Its IUPAC name is 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
PubChem CID90429187
Molecular FormulaC56H78N3O8P
Molecular Weight952.23 g/mol
Exact Mass951.55
IUPAC Name1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCc1ccccc1
InChIInChI=1S/C56H78N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-41-64-42-43-66-68(61,67-45-48-29-22-19-23-30-48)47-65-53(46-62-2)44-59-40-39-54(57-55(59)60)58-56(49-31-24-20-25-32-49,50-33-26-21-27-34-50)51-35-37-52(63-3)38-36-51/h19-27,29-40,53H,4-18,28,41-47H2,1-3H3,(H,57,58,60)/t53-,68?/m0/s1
InChIKeyAWHIJNMGBDOVEY-DQZVPXBUSA-N
XLogP13.35
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.23
LogP ≤ 513.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 90429188
sodium;4-amino-1-[(2S)-3-hydroxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]pyrimidin-2-one;9-[(2S)-2-hydroxy-3-methoxypropyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-2-one;[(2S)-1-methoxy-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxo-1H-purin-9-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid;9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-2-one;(4-methylphenyl)sulfonyloxymethyl-phenylmethoxyphosphinate;sulfane
CID 158437495
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 11578443
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
4-amino-1-[2-[[(3-butoxy-2-phenylmethoxypropoxy)-(cyclohexa-1,5-dien-1-ylmethoxy)phosphoryl]methoxy]-3-hydroxypropyl]pyrimidin-2-one
CID 144706649
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 165066292
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 122198728
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
N-[1-[(2R)-2-(diethoxyphosphorylmethoxy)-3-hydroxypropyl]-2-oxopyrimidin-4-yl]benzamide
CID 86333380
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one (CID 90429187) is 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@H](COC)Cn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc1=O)OCc1ccccc1.
What is the InChIKey of 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
The InChIKey is AWHIJNMGBDOVEY-DQZVPXBUSA-N. The full InChI is InChI=1S/C56H78N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-41-64-42-43-66-68(61,67-45-48-29-22-19-23-30-48)47-65-53(46-62-2)44-59-40-39-54(57-55(59)60)58-56(49-31-24-20-25-32-49,50-33-26-21-27-34-50)51-35-37-52(63-3)38-36-51/h19-27,29-40,53H,4-18,28,41-47H2,1-3H3,(H,57,58,60)/t53-,68?/m0/s1.
What are the key properties of 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one?
1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one has a molecular weight of 952.23 g/mol, XLogP of 13.35, 37 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one is sourced from PubChem (CID 90429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).