1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H30N2O6S — CID 139937885

IUPAC1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(OC[C@H]2O[C@@](SC(c3ccccc3)c3ccccc3)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C30H30N2O6S/c1-20-18-32(29(35)31-28(20)34)30(39-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)17-25(33)26(38-30)19-37-24-15-13-23(36-2)14-16-24/h3-16,18,25-27,33H,17,19H2,1-2H3,(H,31,34,35)/t25-,26+,30-/m0/s1
InChIKeyNGBAGUSHUUQTCY-MWSYKCOMSA-N
MW546.65 g/mol
LogP4.22
Rot. Bonds9

About 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 139937885) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID139937885
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Name1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(OC[C@H]2O[C@@](SC(c3ccccc3)c3ccccc3)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C30H30N2O6S/c1-20-18-32(29(35)31-28(20)34)30(39-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)17-25(33)26(38-30)19-37-24-15-13-23(36-2)14-16-24/h3-16,18,25-27,33H,17,19H2,1-2H3,(H,31,34,35)/t25-,26+,30-/m0/s1
InChIKeyNGBAGUSHUUQTCY-MWSYKCOMSA-N
XLogP4.22
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87661339
1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68841145
3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 155649573
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70211174
1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11017296
[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 154351156
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 139937885) is 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(OC[C@H]2O[C@@](SC(c3ccccc3)c3ccccc3)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NGBAGUSHUUQTCY-MWSYKCOMSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-20-18-32(29(35)31-28(20)34)30(39-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)17-25(33)26(38-30)19-37-24-15-13-23(36-2)14-16-24/h3-16,18,25-27,33H,17,19H2,1-2H3,(H,31,34,35)/t25-,26+,30-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 546.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 139937885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).