1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C15H25N3O6S — CID 10022344

IUPAC1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN(C)CCSCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H25N3O6S/c1-17(2)5-7-25-8-6-23-13-12(21)10(9-19)24-14(13)18-4-3-11(20)16-15(18)22/h3-4,10,12-14,19,21H,5-9H2,1-2H3,(H,16,20,22)/t10-,12-,13-,14-/m1/s1
InChIKeyLIRSSYUFIOFRFM-FMKGYKFTSA-N
MW375.45 g/mol
LogP-1.53
Rot. Bonds9

About 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10022344) has the molecular formula C15H25N3O6S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10022344
Molecular FormulaC15H25N3O6S
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN(C)CCSCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H25N3O6S/c1-17(2)5-7-25-8-6-23-13-12(21)10(9-19)24-14(13)18-4-3-11(20)16-15(18)22/h3-4,10,12-14,19,21H,5-9H2,1-2H3,(H,16,20,22)/t10-,12-,13-,14-/m1/s1
InChIKeyLIRSSYUFIOFRFM-FMKGYKFTSA-N
XLogP-1.53
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140851962
[(2S,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 11918408
1-[(2R,3R,4R,5R)-3-hex-5-enoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487348
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10022344) is 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CN(C)CCSCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LIRSSYUFIOFRFM-FMKGYKFTSA-N. The full InChI is InChI=1S/C15H25N3O6S/c1-17(2)5-7-25-8-6-23-13-12(21)10(9-19)24-14(13)18-4-3-11(20)16-15(18)22/h3-4,10,12-14,19,21H,5-9H2,1-2H3,(H,16,20,22)/t10-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 375.45 g/mol, XLogP of -1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[2-[2-(dimethylamino)ethylsulfanyl]ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10022344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).