2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine

C25H43FN2O5 — CID 118005222

IUPAC2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2F)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C25H43FN2O5/c1-5-9-13-29-18-20-22(30-14-10-6-2)23(31-15-11-7-3)21(33-20)19-17-27-25(28-24(19)26)32-16-12-8-4/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22?,23-/m1/s1
InChIKeyLMKBTGMYUVWYLD-HNTVYWHESA-N
MW470.63 g/mol
LogP5.42
Rot. Bonds18

About 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine

2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine (PubChem CID 118005222) has the molecular formula C25H43FN2O5 and a molecular weight of 470.63 g/mol. Its IUPAC name is 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine.

Molecular Properties

Compound Name2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine
PubChem CID118005222
Molecular FormulaC25H43FN2O5
Molecular Weight470.63 g/mol
Exact Mass470.32
IUPAC Name2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2F)[C@@H](OCCCC)C1OCCCC
InChIInChI=1S/C25H43FN2O5/c1-5-9-13-29-18-20-22(30-14-10-6-2)23(31-15-11-7-3)21(33-20)19-17-27-25(28-24(19)26)32-16-12-8-4/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22?,23-/m1/s1
InChIKeyLMKBTGMYUVWYLD-HNTVYWHESA-N
XLogP5.42
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
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 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine?
The IUPAC name of 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine (CID 118005222) is 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine.
What is the SMILES notation for 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine?
The canonical SMILES for 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine is CCCCOC[C@H]1O[C@@H](c2cnc(OCCCC)nc2F)[C@@H](OCCCC)C1OCCCC.
What is the InChIKey of 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine?
The InChIKey is LMKBTGMYUVWYLD-HNTVYWHESA-N. The full InChI is InChI=1S/C25H43FN2O5/c1-5-9-13-29-18-20-22(30-14-10-6-2)23(31-15-11-7-3)21(33-20)19-17-27-25(28-24(19)26)32-16-12-8-4/h17,20-23H,5-16,18H2,1-4H3/t20-,21+,22?,23-/m1/s1.
What are the key properties of 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine?
2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine has a molecular weight of 470.63 g/mol, XLogP of 5.42, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[(2S,3R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-4-fluoropyrimidine is sourced from PubChem (CID 118005222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).