1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione

C11H16N2O5 — CID 134454244

IUPAC1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC1(C)C(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H16N2O5/c1-11(2)8(16)6(5-14)18-9(11)13-4-3-7(15)12-10(13)17/h3-4,6,8-9,14,16H,5H2,1-2H3,(H,12,15,17)/t6-,8-,9?/m1/s1
InChIKeyCBLVXTXFYRMCNR-GLXOAHRXSA-N
MW256.26 g/mol
LogP-1.19
Rot. Bonds2

About 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione

1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 134454244) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID134454244
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCC1(C)C(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H16N2O5/c1-11(2)8(16)6(5-14)18-9(11)13-4-3-7(15)12-10(13)17/h3-4,6,8-9,14,16H,5H2,1-2H3,(H,12,15,17)/t6-,8-,9?/m1/s1
InChIKeyCBLVXTXFYRMCNR-GLXOAHRXSA-N
XLogP-1.19
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 141474074
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione (CID 134454244) is 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione is CC1(C)C(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CBLVXTXFYRMCNR-GLXOAHRXSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-11(2)8(16)6(5-14)18-9(11)13-4-3-7(15)12-10(13)17/h3-4,6,8-9,14,16H,5H2,1-2H3,(H,12,15,17)/t6-,8-,9?/m1/s1.
What are the key properties of 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of -1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 134454244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).