[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate

C15H16N2O6 — CID 57300257

IUPAC[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
SMILESC#Cc1cn([C@@H]2CC(O)[C@H](COC(=O)C3CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O6/c1-2-8-6-17(15(21)16-13(8)19)12-5-10(18)11(23-12)7-22-14(20)9-3-4-9/h1,6,9-12,18H,3-5,7H2,(H,16,19,21)/t10?,11-,12-/m0/s1
InChIKeyBQPXGATZSZFUCH-RAMGSTBQSA-N
MW320.30 g/mol
LogP-0.88
Rot. Bonds4

About [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate

[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate (PubChem CID 57300257) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
PubChem CID57300257
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
SMILESC#Cc1cn([C@@H]2CC(O)[C@H](COC(=O)C3CC3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O6/c1-2-8-6-17(15(21)16-13(8)19)12-5-10(18)11(23-12)7-22-14(20)9-3-4-9/h1,6,9-12,18H,3-5,7H2,(H,16,19,21)/t10?,11-,12-/m0/s1
InChIKeyBQPXGATZSZFUCH-RAMGSTBQSA-N
XLogP-0.88
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 123685209
1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione
CID 59267109
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 23276080
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
ethane;1-[(4R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]-5-[2-(2,4,5-trimethylphenyl)ethynyl]pyrimidine-2,4-dione
CID 144630077
1-[(2R,4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 121217563
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate?
The IUPAC name of [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate (CID 57300257) is [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate?
The canonical SMILES for [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate is C#Cc1cn([C@@H]2CC(O)[C@H](COC(=O)C3CC3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate?
The InChIKey is BQPXGATZSZFUCH-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-2-8-6-17(15(21)16-13(8)19)12-5-10(18)11(23-12)7-22-14(20)9-3-4-9/h1,6,9-12,18H,3-5,7H2,(H,16,19,21)/t10?,11-,12-/m0/s1.
What are the key properties of [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate?
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate has a molecular weight of 320.30 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 57300257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).