1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C38H39N4O8P — CID 102482121

IUPAC1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2OCCN2c2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39N4O8P/c1-26-24-41(37(44)40-36(26)43)35-23-32(50-51-42(21-22-48-51)34-11-7-8-20-39-34)33(49-35)25-47-38(27-9-5-4-6-10-27,28-12-16-30(45-2)17-13-28)29-14-18-31(46-3)19-15-29/h4-20,24,32-33,35H,21-23,25H2,1-3H3,(H,40,43,44)/t32-,33+,35+,51?/m0/s1
InChIKeyDEBRGPRBQMDNSI-WKZJRUATSA-N
MW710.72 g/mol
LogP5.70
Rot. Bonds12

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102482121) has the molecular formula C38H39N4O8P and a molecular weight of 710.72 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102482121
Molecular FormulaC38H39N4O8P
Molecular Weight710.72 g/mol
Exact Mass710.25
IUPAC Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2OCCN2c2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39N4O8P/c1-26-24-41(37(44)40-36(26)43)35-23-32(50-51-42(21-22-48-51)34-11-7-8-20-39-34)33(49-35)25-47-38(27-9-5-4-6-10-27,28-12-16-30(45-2)17-13-28)29-14-18-31(46-3)19-15-29/h4-20,24,32-33,35H,21-23,25H2,1-3H3,(H,40,43,44)/t32-,33+,35+,51?/m0/s1
InChIKeyDEBRGPRBQMDNSI-WKZJRUATSA-N
XLogP5.70
TPSA126.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,4S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73332318
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(3R)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102454830
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4S,5R)-4-(azidomethoxy)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71733665
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101090223
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
CID 102304763
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102482121) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP2OCCN2c2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is DEBRGPRBQMDNSI-WKZJRUATSA-N. The full InChI is InChI=1S/C38H39N4O8P/c1-26-24-41(37(44)40-36(26)43)35-23-32(50-51-42(21-22-48-51)34-11-7-8-20-39-34)33(49-35)25-47-38(27-9-5-4-6-10-27,28-12-16-30(45-2)17-13-28)29-14-18-31(46-3)19-15-29/h4-20,24,32-33,35H,21-23,25H2,1-3H3,(H,40,43,44)/t32-,33+,35+,51?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 710.72 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102482121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).