1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H28N2O6S — CID 10995178

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C2(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H28N2O6S/c1-18-16-32(29(35)31-28(18)34)27-15-23(33)24(38-27)17-37-30(19-11-13-20(36-2)14-12-19)21-7-3-5-9-25(21)39-26-10-6-4-8-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+/m0/s1
InChIKeyHVNDUFXDIBVSBU-CLCZQPDDSA-N
MW544.63 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10995178) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10995178
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C2(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H28N2O6S/c1-18-16-32(29(35)31-28(18)34)27-15-23(33)24(38-27)17-37-30(19-11-13-20(36-2)14-12-19)21-7-3-5-9-25(21)39-26-10-6-4-8-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+/m0/s1
InChIKeyHVNDUFXDIBVSBU-CLCZQPDDSA-N
XLogP3.98
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10995179
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea
CID 71451870
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
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-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10995178) is 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C2(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HVNDUFXDIBVSBU-CLCZQPDDSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-18-16-32(29(35)31-28(18)34)27-15-23(33)24(38-27)17-37-30(19-11-13-20(36-2)14-12-19)21-7-3-5-9-25(21)39-26-10-6-4-8-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 544.63 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10995178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).