5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine

C24H40F2N2O4 — CID 70630129

IUPAC5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine
SMILESCCCCCOC[C@H]1O[C@@H](c2cnc(F)nc2F)[C@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C24H40F2N2O4/c1-4-7-10-13-29-17-19-21(30-14-11-8-5-2)22(31-15-12-9-6-3)20(32-19)18-16-27-24(26)28-23(18)25/h16,19-22H,4-15,17H2,1-3H3/t19-,20+,21-,22+/m1/s1
InChIKeyCSRWBUXGOOOYCM-MBDNFAEBSA-N
MW458.59 g/mol
LogP5.55
Rot. Bonds17

About 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine

5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine (PubChem CID 70630129) has the molecular formula C24H40F2N2O4 and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine.

Molecular Properties

Compound Name5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine
PubChem CID70630129
Molecular FormulaC24H40F2N2O4
Molecular Weight458.59 g/mol
Exact Mass458.30
IUPAC Name5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine
SMILESCCCCCOC[C@H]1O[C@@H](c2cnc(F)nc2F)[C@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C24H40F2N2O4/c1-4-7-10-13-29-17-19-21(30-14-11-8-5-2)22(31-15-12-9-6-3)20(32-19)18-16-27-24(26)28-23(18)25/h16,19-22H,4-15,17H2,1-3H3/t19-,20+,21-,22+/m1/s1
InChIKeyCSRWBUXGOOOYCM-MBDNFAEBSA-N
XLogP5.55
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine?
The IUPAC name of 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine (CID 70630129) is 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine.
What is the SMILES notation for 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine?
The canonical SMILES for 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine is CCCCCOC[C@H]1O[C@@H](c2cnc(F)nc2F)[C@H](OCCCCC)[C@@H]1OCCCCC.
What is the InChIKey of 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine?
The InChIKey is CSRWBUXGOOOYCM-MBDNFAEBSA-N. The full InChI is InChI=1S/C24H40F2N2O4/c1-4-7-10-13-29-17-19-21(30-14-11-8-5-2)22(31-15-12-9-6-3)20(32-19)18-16-27-24(26)28-23(18)25/h16,19-22H,4-15,17H2,1-3H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine?
5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine has a molecular weight of 458.59 g/mol, XLogP of 5.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2,4-difluoropyrimidine is sourced from PubChem (CID 70630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).