3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one

C16H18N2O5 — CID 22209740

IUPAC3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
SMILESC#CCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1
InChIInChI=1S/C16H18N2O5/c1-2-3-4-5-11-6-10-8-18(16(21)17-15(10)22-11)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,3-5,7,9H2
InChIKeyYSAKIJWBMZQQHD-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.59
Rot. Bonds5

About 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one

3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one (PubChem CID 22209740) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
PubChem CID22209740
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
SMILESC#CCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1
InChIInChI=1S/C16H18N2O5/c1-2-3-4-5-11-6-10-8-18(16(21)17-15(10)22-11)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,3-5,7,9H2
InChIKeyYSAKIJWBMZQQHD-UHFFFAOYSA-N
XLogP0.59
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.59
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

6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 22211307
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
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
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(4-tritylphenoxy)methyl]furo[2,3-d]pyrimidin-2-one
CID 102251372
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one (CID 22209740) is 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one is C#CCCCc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2o1.
What is the InChIKey of 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one?
The InChIKey is YSAKIJWBMZQQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-2-3-4-5-11-6-10-8-18(16(21)17-15(10)22-11)14-7-12(20)13(9-19)23-14/h1,6,8,12-14,19-20H,3-5,7,9H2.
What are the key properties of 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one?
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one has a molecular weight of 318.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 22209740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).