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

C11H12N2O6 — CID 140973491

IUPAC1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H]C#C[C@@]1(O)[C@@H](CO)OC(n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C11H12N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t6-,8+,9?,11-/m1/s1/i1D
InChIKeyKNGMLOFYXFWJLZ-FHHRFVSVSA-N
MW269.23 g/mol
LogP-2.85
Rot. Bonds2

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

1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 140973491) has the molecular formula C11H12N2O6 and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID140973491
Molecular FormulaC11H12N2O6
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H]C#C[C@@]1(O)[C@@H](CO)OC(n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C11H12N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t6-,8+,9?,11-/m1/s1/i1D
InChIKeyKNGMLOFYXFWJLZ-FHHRFVSVSA-N
XLogP-2.85
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid
CID 138471013
3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
CID 88658414
1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101236673
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
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,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione
CID 67636389
1-[(2R,3R,4R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10777170
1-[(2R,3R,5S)-4-ethynyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487398
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 140973491) is 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [2H]C#C[C@@]1(O)[C@@H](CO)OC(n2ccc(=O)[nH]c2=O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KNGMLOFYXFWJLZ-FHHRFVSVSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h1,3-4,6,8-9,14,16,18H,5H2,(H,12,15,17)/t6-,8+,9?,11-/m1/s1/i1D.
What are the key properties of 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 269.23 g/mol, XLogP of -2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140973491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).