1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione

C14H20N2O6Si — CID 140734879

IUPAC1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)[13C]#[13C]c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O6Si/c1-23(2,3)5-4-8-6-16(14(21)15-12(8)20)13-11(19)10(18)9(7-17)22-13/h6,9-11,13,17-19H,7H2,1-3H3,(H,15,20,21)/t9-,10+,11+,13-/m1/s1/i4+1,5+1
InChIKeyQWIPJBIGVRYXIM-YOFKOLLZSA-N
MW342.39 g/mol
LogP-1.62
Rot. Bonds2

About 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione (PubChem CID 140734879) has the molecular formula C14H20N2O6Si and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
PubChem CID140734879
Molecular FormulaC14H20N2O6Si
Molecular Weight342.39 g/mol
Exact Mass342.12
IUPAC Name1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)[13C]#[13C]c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C14H20N2O6Si/c1-23(2,3)5-4-8-6-16(14(21)15-12(8)20)13-11(19)10(18)9(7-17)22-13/h6,9-11,13,17-19H,7H2,1-3H3,(H,15,20,21)/t9-,10+,11+,13-/m1/s1/i4+1,5+1
InChIKeyQWIPJBIGVRYXIM-YOFKOLLZSA-N
XLogP-1.62
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-tetradec-1-ynylpyrimidine-2,4-dione
CID 16749479
5-dec-1-ynyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16748013
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 15037955
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione (CID 140734879) is 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione is C[Si](C)(C)[13C]#[13C]c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione?
The InChIKey is QWIPJBIGVRYXIM-YOFKOLLZSA-N. The full InChI is InChI=1S/C14H20N2O6Si/c1-23(2,3)5-4-8-6-16(14(21)15-12(8)20)13-11(19)10(18)9(7-17)22-13/h6,9-11,13,17-19H,7H2,1-3H3,(H,15,20,21)/t9-,10+,11+,13-/m1/s1/i4+1,5+1.
What are the key properties of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione has a molecular weight of 342.39 g/mol, XLogP of -1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 140734879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).