1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione

C12H14N2O6 — CID 67860221

IUPAC1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn([C@@]2(O)[C@H](O)CO[C@@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9-,12-/m1/s1
InChIKeyYFWRQMGSMDCQSL-KBVBSXBZSA-N
MW282.25 g/mol
LogP-2.69
Rot. Bonds2

About 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione

1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione (PubChem CID 67860221) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
PubChem CID67860221
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
SMILESCC#Cc1cn([C@@]2(O)[C@H](O)CO[C@@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9-,12-/m1/s1
InChIKeyYFWRQMGSMDCQSL-KBVBSXBZSA-N
XLogP-2.69
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-2.69
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

1-[(2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 67921540
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163825208
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
[(2R,3S,4S)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 67872916
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 170172357
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
1-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 114143768

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione (CID 67860221) is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione is CC#Cc1cn([C@@]2(O)[C@H](O)CO[C@@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
The InChIKey is YFWRQMGSMDCQSL-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-3-7-4-14(11(18)13-10(7)17)12(19)8(16)6-20-9(12)5-15/h4,8-9,15-16,19H,5-6H2,1H3,(H,13,17,18)/t8-,9-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione?
1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione has a molecular weight of 282.25 g/mol, XLogP of -2.69, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 67860221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).