1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H16N2O6S — CID 22899191

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCSCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N2O6S/c1-20-5-18-4-6-8(15)9(16)10(19-6)13-3-2-7(14)12-11(13)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H,12,14,17)/t6-,8-,9-,10-/m1/s1
InChIKeyKDLXKLJYPVCMEF-PEBGCTIMSA-N
MW304.32 g/mol
LogP-1.51
Rot. Bonds5

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22899191) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22899191
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCSCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16N2O6S/c1-20-5-18-4-6-8(15)9(16)10(19-6)13-3-2-7(14)12-11(13)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H,12,14,17)/t6-,8-,9-,10-/m1/s1
InChIKeyKDLXKLJYPVCMEF-PEBGCTIMSA-N
XLogP-1.51
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20839642
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylsulfanylphosphinic acid
CID 123915645

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 22899191) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CSCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KDLXKLJYPVCMEF-PEBGCTIMSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-20-5-18-4-6-8(15)9(16)10(19-6)13-3-2-7(14)12-11(13)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H,12,14,17)/t6-,8-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 304.32 g/mol, XLogP of -1.51, 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-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22899191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).