1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H32N2O7 — CID 67653775

IUPAC1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(O)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C31H32N2O7/c1-21-16-33(31(36)32-30(21)35)29-15-25(34)28(40-29)20-37-17-24-12-13-26(38-18-22-8-4-2-5-9-22)27(14-24)39-19-23-10-6-3-7-11-23/h2-14,16,25,28-29,34H,15,17-20H2,1H3,(H,32,35,36)/t25?,28-,29-/m1/s1
InChIKeyFWZSGGIEFXXZMR-YLOCQQLVSA-N
MW544.60 g/mol
LogP3.87
Rot. Bonds11

About 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67653775) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID67653775
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(O)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C31H32N2O7/c1-21-16-33(31(36)32-30(21)35)29-15-25(34)28(40-29)20-37-17-24-12-13-26(38-18-22-8-4-2-5-9-22)27(14-24)39-19-23-10-6-3-7-11-23/h2-14,16,25,28-29,34H,15,17-20H2,1H3,(H,32,35,36)/t25?,28-,29-/m1/s1
InChIKeyFWZSGGIEFXXZMR-YLOCQQLVSA-N
XLogP3.87
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
1-[(2R,5R)-5-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67654342
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22862774
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67653775) is 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(O)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FWZSGGIEFXXZMR-YLOCQQLVSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-21-16-33(31(36)32-30(21)35)29-15-25(34)28(40-29)20-37-17-24-12-13-26(38-18-22-8-4-2-5-9-22)27(14-24)39-19-23-10-6-3-7-11-23/h2-14,16,25,28-29,34H,15,17-20H2,1H3,(H,32,35,36)/t25?,28-,29-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 544.60 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67653775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).