6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one

C18H22N2O5 — CID 22211307

IUPAC6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
SMILESC#CCCCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1
InChIInChI=1S/C18H22N2O5/c1-2-3-4-5-6-7-13-8-12-10-20(18(23)19-17(12)24-13)16-9-14(22)15(11-21)25-16/h1,8,10,14-16,21-22H,3-7,9,11H2
InChIKeyVZCJAFHSOJLVOC-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.37
Rot. Bonds7

About 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one

6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one (PubChem CID 22211307) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
PubChem CID22211307
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
SMILESC#CCCCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1
InChIInChI=1S/C18H22N2O5/c1-2-3-4-5-6-7-13-8-12-10-20(18(23)19-17(12)24-13)16-9-14(22)15(11-21)25-16/h1,8,10,14-16,21-22H,3-7,9,11H2
InChIKeyVZCJAFHSOJLVOC-UHFFFAOYSA-N
XLogP1.37
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
CID 22209740
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
6-decyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 3007809
3-[5-(hydroxymethyl)oxolan-2-yl]-6-tetradecylfuro[2,3-d]pyrimidin-2-one
CID 21020203
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one
CID 16756972
6-(4-butyl-2,3,5,6-tetramethylphenyl)-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 58108961
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(4-tritylphenoxy)methyl]furo[2,3-d]pyrimidin-2-one
CID 102251372

Frequently Asked Questions

What is the IUPAC name of 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one (CID 22211307) is 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one is C#CCCCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1.
What is the InChIKey of 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
The InChIKey is VZCJAFHSOJLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-3-4-5-6-7-13-8-12-10-20(18(23)19-17(12)24-13)16-9-14(22)15(11-21)25-16/h1,8,10,14-16,21-22H,3-7,9,11H2.
What are the key properties of 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one?
6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one has a molecular weight of 346.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 22211307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).