1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H18N2O6 — CID 15333772

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC(=O)[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-3-8(17)13(6-16)9(18)4-10(21-13)15-5-7(2)11(19)14-12(15)20/h5,9-10,16,18H,3-4,6H2,1-2H3,(H,14,19,20)/t9-,10+,13-/m0/s1
InChIKeyKRQCAGQEKOVVPP-CWSCBRNRSA-N
MW298.30 g/mol
LogP-1.16
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15333772) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID15333772
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC(=O)[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-3-8(17)13(6-16)9(18)4-10(21-13)15-5-7(2)11(19)14-12(15)20/h5,9-10,16,18H,3-4,6H2,1-2H3,(H,14,19,20)/t9-,10+,13-/m0/s1
InChIKeyKRQCAGQEKOVVPP-CWSCBRNRSA-N
XLogP-1.16
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
N-[2-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]acetamide
CID 101024829
1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15333772) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCC(=O)[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KRQCAGQEKOVVPP-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-8(17)13(6-16)9(18)4-10(21-13)15-5-7(2)11(19)14-12(15)20/h5,9-10,16,18H,3-4,6H2,1-2H3,(H,14,19,20)/t9-,10+,13-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 298.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).