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

C14H22N2O5 — CID 89495285

IUPAC1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC(C)CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N2O5/c1-4-7(2)5-9-10(17)11(18)13(21-9)16-6-8(3)12(19)15-14(16)20/h6-7,9-11,13,17-18H,4-5H2,1-3H3,(H,15,19,20)/t7?,9?,10-,11-,13-/m1/s1
InChIKeyTXFSZXITRXKNJS-PJCWEFOXSA-N
MW298.34 g/mol
LogP-0.10
Rot. Bonds4

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

1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 89495285) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID89495285
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC(C)CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N2O5/c1-4-7(2)5-9-10(17)11(18)13(21-9)16-6-8(3)12(19)15-14(16)20/h6-7,9-11,13,17-18H,4-5H2,1-3H3,(H,15,19,20)/t7?,9?,10-,11-,13-/m1/s1
InChIKeyTXFSZXITRXKNJS-PJCWEFOXSA-N
XLogP-0.10
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

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
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 89495285) is 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCC(C)CC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is TXFSZXITRXKNJS-PJCWEFOXSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-7(2)5-9-10(17)11(18)13(21-9)16-6-8(3)12(19)15-14(16)20/h6-7,9-11,13,17-18H,4-5H2,1-3H3,(H,15,19,20)/t7?,9?,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 298.34 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 89495285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).