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

C12H18N2O5S — CID 10685765

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SC)nc1=O
InChIInChI=1S/C12H18N2O5S/c1-3-6-4-14(12(20-2)13-10(6)18)11-9(17)8(16)7(5-15)19-11/h4,7-9,11,15-17H,3,5H2,1-2H3/t7-,8-,9-,11-/m1/s1
InChIKeyXKXKGRBKBPDILO-TURQNECASA-N
MW302.35 g/mol
LogP-0.86
Rot. Bonds4

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 10685765) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one
PubChem CID10685765
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SC)nc1=O
InChIInChI=1S/C12H18N2O5S/c1-3-6-4-14(12(20-2)13-10(6)18)11-9(17)8(16)7(5-15)19-11/h4,7-9,11,15-17H,3,5H2,1-2H3/t7-,8-,9-,11-/m1/s1
InChIKeyXKXKGRBKBPDILO-TURQNECASA-N
XLogP-0.86
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.86
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]-2-methylsulfanyl-5-propylpyrimidin-4-one
CID 10567415
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-3-fluoropyrimidine-2,4-dione
CID 57018344
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
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
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
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-ethyltriazol-1-yl)methyl]pyrimidine-2,4-dione
CID 123614346
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one (CID 10685765) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one is CCc1cn([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]-5-ethyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is XKXKGRBKBPDILO-TURQNECASA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-6-4-14(12(20-2)13-10(6)18)11-9(17)8(16)7(5-15)19-11/h4,7-9,11,15-17H,3,5H2,1-2H3/t7-,8-,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 302.35 g/mol, XLogP of -0.86, 4 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]-5-ethyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 10685765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).