1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C16H22N2O9 — CID 175862997

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(=O)CCC(=O)C(O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H22N2O9/c1-8(20)2-3-9(21)10(22)7-26-14-13(24)11(6-19)27-15(14)18-5-4-12(23)17-16(18)25/h4-5,10-11,13-15,19,22,24H,2-3,6-7H2,1H3,(H,17,23,25)/t10?,11-,13-,14-,15-/m1/s1
InChIKeyCWVVKBTUUFYCLI-BPWKVOTDSA-N
MW386.36 g/mol
LogP-2.53
Rot. Bonds9

About 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175862997) has the molecular formula C16H22N2O9 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID175862997
Molecular FormulaC16H22N2O9
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(=O)CCC(=O)C(O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H22N2O9/c1-8(20)2-3-9(21)10(22)7-26-14-13(24)11(6-19)27-15(14)18-5-4-12(23)17-16(18)25/h4-5,10-11,13-15,19,22,24H,2-3,6-7H2,1H3,(H,17,23,25)/t10?,11-,13-,14-,15-/m1/s1
InChIKeyCWVVKBTUUFYCLI-BPWKVOTDSA-N
XLogP-2.53
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4R,5R)-3-(2-amino-3-methoxypropoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140851962
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-3-[2-(aminomethyl)-3-sulfanylpropoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 162471616
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
1-[(2R,3R,4R)-3-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163862001
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 175862997) is 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(=O)CCC(=O)C(O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CWVVKBTUUFYCLI-BPWKVOTDSA-N. The full InChI is InChI=1S/C16H22N2O9/c1-8(20)2-3-9(21)10(22)7-26-14-13(24)11(6-19)27-15(14)18-5-4-12(23)17-16(18)25/h4-5,10-11,13-15,19,22,24H,2-3,6-7H2,1H3,(H,17,23,25)/t10?,11-,13-,14-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 386.36 g/mol, XLogP of -2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-3-(2-hydroxy-3,6-dioxoheptoxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175862997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).