1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one

C22H20N2O5S — CID 57011274

IUPAC1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(C2c3ccccc3-c3ccccc32)cn1[C@H]1O[C@@H](CO)C(O)C1O
InChIInChI=1S/C22H20N2O5S/c25-10-16-18(26)19(27)21(29-16)24-9-15(20(30)23-22(24)28)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-9,16-19,21,25-27H,10H2,(H,23,28,30)/t16-,18?,19?,21-/m0/s1
InChIKeyYUWIGBFQEACJOB-IDVGRALLSA-N
MW424.48 g/mol
LogP1.68
Rot. Bonds3

About 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 57011274) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
PubChem CID57011274
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(C2c3ccccc3-c3ccccc32)cn1[C@H]1O[C@@H](CO)C(O)C1O
InChIInChI=1S/C22H20N2O5S/c25-10-16-18(26)19(27)21(29-16)24-9-15(20(30)23-22(24)28)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-9,16-19,21,25-27H,10H2,(H,23,28,30)/t16-,18?,19?,21-/m0/s1
InChIKeyYUWIGBFQEACJOB-IDVGRALLSA-N
XLogP1.68
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
5-benzhydryl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18394989
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
5-(2-bromophenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167432424
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
CID 18394978
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
5-amino-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7457383
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-fluorophenyl)pyrimidine-2,4-dione
CID 11256203

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one (CID 57011274) is 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)c(C2c3ccccc3-c3ccccc32)cn1[C@H]1O[C@@H](CO)C(O)C1O.
What is the InChIKey of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is YUWIGBFQEACJOB-IDVGRALLSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-10-16-18(26)19(27)21(29-16)24-9-15(20(30)23-22(24)28)17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-9,16-19,21,25-27H,10H2,(H,23,28,30)/t16-,18?,19?,21-/m0/s1.
What are the key properties of 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one?
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 424.48 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 57011274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).