[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid

C35H33N4O6P — CID 166099176

IUPAC[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
SMILESO=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CP(=O)(O)O)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C35H33N4O6P/c40-33(26-13-5-1-6-14-26)36-31-21-22-39(34(41)37-31)32-24-38(23-30(45-32)25-46(42,43)44)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,30,32H,23-25H2,(H2,42,43,44)(H,36,37,40,41)/t30-,32+/m0/s1
InChIKeyWMCPAWXSUQTAOK-XDFJSJKPSA-N
MW636.65 g/mol
LogP4.86
Rot. Bonds9

About [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid (PubChem CID 166099176) has the molecular formula C35H33N4O6P and a molecular weight of 636.65 g/mol. Its IUPAC name is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
PubChem CID166099176
Molecular FormulaC35H33N4O6P
Molecular Weight636.65 g/mol
Exact Mass636.21
IUPAC Name[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
SMILESO=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CP(=O)(O)O)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C35H33N4O6P/c40-33(26-13-5-1-6-14-26)36-31-21-22-39(34(41)37-31)32-24-38(23-30(45-32)25-46(42,43)44)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,30,32H,23-25H2,(H2,42,43,44)(H,36,37,40,41)/t30-,32+/m0/s1
InChIKeyWMCPAWXSUQTAOK-XDFJSJKPSA-N
XLogP4.86
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 139480590
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186
N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138958504
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 167312655
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337
N-[1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 135295878
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66629024
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid?
The IUPAC name of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid (CID 166099176) is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid.
What is the SMILES notation for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid?
The canonical SMILES for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid is O=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CP(=O)(O)O)O2)c(=O)n1)c1ccccc1.
What is the InChIKey of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid?
The InChIKey is WMCPAWXSUQTAOK-XDFJSJKPSA-N. The full InChI is InChI=1S/C35H33N4O6P/c40-33(26-13-5-1-6-14-26)36-31-21-22-39(34(41)37-31)32-24-38(23-30(45-32)25-46(42,43)44)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,30,32H,23-25H2,(H2,42,43,44)(H,36,37,40,41)/t30-,32+/m0/s1.
What are the key properties of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid?
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid has a molecular weight of 636.65 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid is sourced from PubChem (CID 166099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).