1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

C13H22N2O6 — CID 163539028

IUPAC1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.COC1C(CO)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O6.CH4/c1-6-3-14(12(18)13-10(6)17)11-9(19-2)7(4-15)8(5-16)20-11;/h3,7-9,11,15-16H,4-5H2,1-2H3,(H,13,17,18);1H4/t7?,8-,9?,11-;/m1./s1
InChIKeyDZLUYFCFGYKCLA-IRIPFEFBSA-N
MW302.33 g/mol
LogP-1.01
Rot. Bonds4

About 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (PubChem CID 163539028) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
PubChem CID163539028
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.COC1C(CO)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O6.CH4/c1-6-3-14(12(18)13-10(6)17)11-9(19-2)7(4-15)8(5-16)20-11;/h3,7-9,11,15-16H,4-5H2,1-2H3,(H,13,17,18);1H4/t7?,8-,9?,11-;/m1./s1
InChIKeyDZLUYFCFGYKCLA-IRIPFEFBSA-N
XLogP-1.01
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853695
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 118600322
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118262425
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853068
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
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)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The IUPAC name of 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (CID 163539028) is 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.
What is the SMILES notation for 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The canonical SMILES for 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is C.COC1C(CO)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The InChIKey is DZLUYFCFGYKCLA-IRIPFEFBSA-N. The full InChI is InChI=1S/C12H18N2O6.CH4/c1-6-3-14(12(18)13-10(6)17)11-9(19-2)7(4-15)8(5-16)20-11;/h3,7-9,11,15-16H,4-5H2,1-2H3,(H,13,17,18);1H4/t7?,8-,9?,11-;/m1./s1.
What are the key properties of 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane has a molecular weight of 302.33 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is sourced from PubChem (CID 163539028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).