1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H28N2O6S — CID 10995179

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)Sc1ccccc1C2(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C30H28N2O6S/c1-18-16-32(29(35)31-28(18)34)27-15-23(33)24(38-27)17-37-30(19-8-4-3-5-9-19)21-10-6-7-11-25(21)39-26-14-20(36-2)12-13-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+,30?/m0/s1
InChIKeyFSJHITYFUGFWAO-RKVVTZKNSA-N
MW544.63 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10995179) 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-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10995179
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc2c(c1)Sc1ccccc1C2(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C30H28N2O6S/c1-18-16-32(29(35)31-28(18)34)27-15-23(33)24(38-27)17-37-30(19-8-4-3-5-9-19)21-10-6-7-11-25(21)39-26-14-20(36-2)12-13-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+,30?/m0/s1
InChIKeyFSJHITYFUGFWAO-RKVVTZKNSA-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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[[9-(4-methoxyphenyl)thioxanthen-9-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10995178
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-[(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
1-[4-hydroxy-5-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 623452
1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10078535
1-[(2R,4S,5R)-5-[(5,5-diphenyl-1,4-dihydroimidazol-2-yl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54043591
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10995179) is 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc2c(c1)Sc1ccccc1C2(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FSJHITYFUGFWAO-RKVVTZKNSA-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(19-8-4-3-5-9-19)21-10-6-7-11-25(21)39-26-14-20(36-2)12-13-22(26)30/h3-14,16,23-24,27,33H,15,17H2,1-2H3,(H,31,34,35)/t23-,24+,27+,30?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-[(3-methoxy-9-phenylthioxanthen-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-[(3-methoxy-9-phenylthioxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10995179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).