3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one

C23H36N2O5 — CID 71202189

IUPAC3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1
InChIInChI=1S/C23H36N2O5/c1-2-13-28-14-9-7-5-3-4-6-8-10-19-15-18-16-25(23(27)24-22(18)30-19)21-12-11-20(17-26)29-21/h15-16,20-21,26H,2-14,17H2,1H3/t20-,21+/m1/s1
InChIKeyBMRBLYZXZUGFFI-RTWAWAEBSA-N
MW420.55 g/mol
LogP4.36
Rot. Bonds14

About 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one

3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one (PubChem CID 71202189) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
PubChem CID71202189
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1
InChIInChI=1S/C23H36N2O5/c1-2-13-28-14-9-7-5-3-4-6-8-10-19-15-18-16-25(23(27)24-22(18)30-19)21-12-11-20(17-26)29-21/h15-16,20-21,26H,2-14,17H2,1H3/t20-,21+/m1/s1
InChIKeyBMRBLYZXZUGFFI-RTWAWAEBSA-N
XLogP4.36
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one (CID 71202189) is 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one is CCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1.
What is the InChIKey of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one?
The InChIKey is BMRBLYZXZUGFFI-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-2-13-28-14-9-7-5-3-4-6-8-10-19-15-18-16-25(23(27)24-22(18)30-19)21-12-11-20(17-26)29-21/h15-16,20-21,26H,2-14,17H2,1H3/t20-,21+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one?
3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 71202189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).