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

C11H12N2O5 — CID 121487398

IUPAC1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H12N2O5/c1-2-6-7(5-14)18-10(9(6)16)13-4-3-8(15)12-11(13)17/h1,3-4,6-7,9-10,14,16H,5H2,(H,12,15,17)/t6?,7-,9-,10-/m1/s1
InChIKeyAKJOWGQHXMLRNU-SQEFBNQBSA-N
MW252.23 g/mol
LogP-1.96
Rot. Bonds2

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

1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121487398) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID121487398
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H12N2O5/c1-2-6-7(5-14)18-10(9(6)16)13-4-3-8(15)12-11(13)17/h1,3-4,6-7,9-10,14,16H,5H2,(H,12,15,17)/t6?,7-,9-,10-/m1/s1
InChIKeyAKJOWGQHXMLRNU-SQEFBNQBSA-N
XLogP-1.96
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
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
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-4-ethynoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170171584
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123260671
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 121487398) is 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#CC1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AKJOWGQHXMLRNU-SQEFBNQBSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-2-6-7(5-14)18-10(9(6)16)13-4-3-8(15)12-11(13)17/h1,3-4,6-7,9-10,14,16H,5H2,(H,12,15,17)/t6?,7-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 252.23 g/mol, XLogP of -1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121487398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).