5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne

C12H16N2O6 — CID 175419624

IUPAC5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
SMILESC#CC.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C3H4/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-3-2/h1,4-7,12-14H,2H2,(H2,10,11,15,16);1H,2H3/t4-,5-,6-,7+;/m1./s1
InChIKeyJAVOQOFHRZMWJZ-MDTBIHKOSA-N
MW284.27 g/mol
LogP-2.14
Rot. Bonds2

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

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne (PubChem CID 175419624) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
PubChem CID175419624
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
SMILESC#CC.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C3H4/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-3-2/h1,4-7,12-14H,2H2,(H2,10,11,15,16);1H,2H3/t4-,5-,6-,7+;/m1./s1
InChIKeyJAVOQOFHRZMWJZ-MDTBIHKOSA-N
XLogP-2.14
TPSA135.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
5-[(2S,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 118149104
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione;5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 175042151
5-[(2S,3S,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 58288011
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
5-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1H-pyrimidine-2,4-dione
CID 159568441
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 70685906
5-[(2S,4R,5R)-5-[(4,6-dihydroxy-4,6-dioxo-2-sulfanylidene-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 118476629
CID 155906115
CID 155906115
5-[(2S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione;deuterio(fluoro)methane;5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;methane
CID 158644527
5-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]-1H-pyrimidine-2,4-dione;deuterio(fluoro)methane;5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-ynylpyrimidine-2,4-dione;5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;methane
CID 158644529
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 167189633

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne?
The IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne (CID 175419624) is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne.
What is the SMILES notation for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne?
The canonical SMILES for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne is C#CC.O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne?
The InChIKey is JAVOQOFHRZMWJZ-MDTBIHKOSA-N. The full InChI is InChI=1S/C9H12N2O6.C3H4/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15;1-3-2/h1,4-7,12-14H,2H2,(H2,10,11,15,16);1H,2H3/t4-,5-,6-,7+;/m1./s1.
What are the key properties of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne?
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne has a molecular weight of 284.27 g/mol, XLogP of -2.14, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne is sourced from PubChem (CID 175419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).