1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one

C13H20N2O5S — CID 10567415

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one
SMILESCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SC)nc1=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-7-5-15(13(21-2)14-11(7)19)12-10(18)9(17)8(6-16)20-12/h5,8-10,12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyJSSBMLOPKDTJGX-DNRKLUKYSA-N
MW316.38 g/mol
LogP-0.47
Rot. Bonds5

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one (PubChem CID 10567415) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one
PubChem CID10567415
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one
SMILESCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SC)nc1=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-7-5-15(13(21-2)14-11(7)19)12-10(18)9(17)8(6-16)20-12/h5,8-10,12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyJSSBMLOPKDTJGX-DNRKLUKYSA-N
XLogP-0.47
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one
CID 10685765
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
CID 10992555
(2R,4R,5R,6S)-11-(ethoxymethyl)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 58025057
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one (CID 10567415) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one is CCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SC)nc1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one?
The InChIKey is JSSBMLOPKDTJGX-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-4-7-5-15(13(21-2)14-11(7)19)12-10(18)9(17)8(6-16)20-12/h5,8-10,12,16-18H,3-4,6H2,1-2H3/t8-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-5-propylpyrimidin-4-one has a molecular weight of 316.38 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 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]-2-methylsulfanyl-5-propylpyrimidin-4-one is sourced from PubChem (CID 10567415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).