1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one

C78H77ClN5O15P — CID 164963093

IUPAC1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one
SMILESCOc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2COP(=O)(Cl)N(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H41ClN3O8P.C38H36N2O7/c1-43(2)53(41,47)50-27-37-36(26-38(51-37)44-24-23-32(42-39(44)46)25-35(45)28-11-7-5-8-12-28)52-40(29-13-9-6-10-14-29,30-15-19-33(48-3)20-16-30)31-17-21-34(49-4)22-18-31;1-44-31-17-13-28(14-18-31)38(27-11-7-4-8-12-27,29-15-19-32(45-2)20-16-29)47-34-24-36(46-35(34)25-41)40-22-21-30(39-37(40)43)23-33(42)26-9-5-3-6-10-26/h5-24,36-38H,25-27H2,1-4H3;3-22,34-36,41H,23-25H2,1-2H3/t36-,37+,38+,53?;34-,35+,36+/m00/s1
InChIKeyCCNACRFZZSKDGT-BDHXPTBOSA-N
MW1390.92 g/mol
LogP12.62
Rot. Bonds27

About 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one (PubChem CID 164963093) has the molecular formula C78H77ClN5O15P and a molecular weight of 1390.92 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one
PubChem CID164963093
Molecular FormulaC78H77ClN5O15P
Molecular Weight1390.92 g/mol
Exact Mass1389.48
IUPAC Name1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one
SMILESCOc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2COP(=O)(Cl)N(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H41ClN3O8P.C38H36N2O7/c1-43(2)53(41,47)50-27-37-36(26-38(51-37)44-24-23-32(42-39(44)46)25-35(45)28-11-7-5-8-12-28)52-40(29-13-9-6-10-14-29,30-15-19-33(48-3)20-16-30)31-17-21-34(49-4)22-18-31;1-44-31-17-13-28(14-18-31)38(27-11-7-4-8-12-27,29-15-19-32(45-2)20-16-29)47-34-24-36(46-35(34)25-41)40-22-21-30(39-37(40)43)23-33(42)26-9-5-3-6-10-26/h5-24,36-38H,25-27H2,1-4H3;3-22,34-36,41H,23-25H2,1-2H3/t36-,37+,38+,53?;34-,35+,36+/m00/s1
InChIKeyCCNACRFZZSKDGT-BDHXPTBOSA-N
XLogP12.62
TPSA227.53 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.92
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one with MolForge

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Related Compounds

N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10031919
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243
1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(2-oxopropyl)pyrimidin-2-one
CID 160725803
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91316229

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one (CID 164963093) is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one is COc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(O[C@H]2C[C@H](n3ccc(CC(=O)c4ccccc4)nc3=O)O[C@@H]2COP(=O)(Cl)N(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one?
The InChIKey is CCNACRFZZSKDGT-BDHXPTBOSA-N. The full InChI is InChI=1S/C40H41ClN3O8P.C38H36N2O7/c1-43(2)53(41,47)50-27-37-36(26-38(51-37)44-24-23-32(42-39(44)46)25-35(45)28-11-7-5-8-12-28)52-40(29-13-9-6-10-14-29,30-15-19-33(48-3)20-16-30)31-17-21-34(49-4)22-18-31;1-44-31-17-13-28(14-18-31)38(27-11-7-4-8-12-27,29-15-19-32(45-2)20-16-29)47-34-24-36(46-35(34)25-41)40-22-21-30(39-37(40)43)23-33(42)26-9-5-3-6-10-26/h5-24,36-38H,25-27H2,1-4H3;3-22,34-36,41H,23-25H2,1-2H3/t36-,37+,38+,53?;34-,35+,36+/m00/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one?
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one has a molecular weight of 1390.92 g/mol, XLogP of 12.62, 27 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[chloro(dimethylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4-phenacylpyrimidin-2-one;1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-4-phenacylpyrimidin-2-one is sourced from PubChem (CID 164963093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).