5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione

C11H16N2O7 — CID 159568441

IUPAC5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O7/c14-3-6-8(16)9(17)7(15)5(20-6)1-4-2-12-11(19)13-10(4)18/h2,5-9,14-17H,1,3H2,(H2,12,13,18,19)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyMHMQTPXHRWEYIL-SYHAXYEDSA-N
MW288.26 g/mol
LogP-3.55
Rot. Bonds3

About 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione

5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 159568441) has the molecular formula C11H16N2O7 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID159568441
Molecular FormulaC11H16N2O7
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O7/c14-3-6-8(16)9(17)7(15)5(20-6)1-4-2-12-11(19)13-10(4)18/h2,5-9,14-17H,1,3H2,(H2,12,13,18,19)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyMHMQTPXHRWEYIL-SYHAXYEDSA-N
XLogP-3.55
TPSA155.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 5-3.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2S,3R,4S,5R)-2-[(2-bromophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66561949
5-[(2S,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 118149104

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione (CID 159568441) is 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is MHMQTPXHRWEYIL-SYHAXYEDSA-N. The full InChI is InChI=1S/C11H16N2O7/c14-3-6-8(16)9(17)7(15)5(20-6)1-4-2-12-11(19)13-10(4)18/h2,5-9,14-17H,1,3H2,(H2,12,13,18,19)/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione?
5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 288.26 g/mol, XLogP of -3.55, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 159568441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).