1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one

C22H22N2O6S — CID 54330289

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(Cc2ccc(Oc3ccccc3)cc2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N2O6S/c25-12-17-18(26)19(27)21(30-17)24-11-14(20(31)23-22(24)28)10-13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-9,11,17-19,21,25-27H,10,12H2,(H,23,28,31)/t17-,18-,19-,21-/m1/s1
InChIKeySXWDQFZKQRPWRX-ANTGDGSKSA-N
MW442.49 g/mol
LogP1.90
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 54330289) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
PubChem CID54330289
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(Cc2ccc(Oc3ccccc3)cc2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N2O6S/c25-12-17-18(26)19(27)21(30-17)24-11-14(20(31)23-22(24)28)10-13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-9,11,17-19,21,25-27H,10,12H2,(H,23,28,31)/t17-,18-,19-,21-/m1/s1
InChIKeySXWDQFZKQRPWRX-ANTGDGSKSA-N
XLogP1.90
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 57273373
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 54131314
5-benzhydryl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18394989
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 18394890
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
CID 57011274
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one (CID 54330289) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)c(Cc2ccc(Oc3ccccc3)cc2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is SXWDQFZKQRPWRX-ANTGDGSKSA-N. The full InChI is InChI=1S/C22H22N2O6S/c25-12-17-18(26)19(27)21(30-17)24-11-14(20(31)23-22(24)28)10-13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-9,11,17-19,21,25-27H,10,12H2,(H,23,28,31)/t17-,18-,19-,21-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 442.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 54330289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).