5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H31FN2O5 — CID 16747878

IUPAC5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C21H31FN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-24(21(28)23-19(15)27)20-17(22)18(26)16(14-25)29-20/h13,16-18,20,25-26H,2-10,14H2,1H3,(H,23,27,28)/t16-,17-,18-,20-/m1/s1
InChIKeyCRQLKFZGPWEIPI-SOAMZJECSA-N
MW410.49 g/mol
LogP2.01
Rot. Bonds10

About 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 16747878) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID16747878
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C21H31FN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-24(21(28)23-19(15)27)20-17(22)18(26)16(14-25)29-20/h13,16-18,20,25-26H,2-10,14H2,1H3,(H,23,27,28)/t16-,17-,18-,20-/m1/s1
InChIKeyCRQLKFZGPWEIPI-SOAMZJECSA-N
XLogP2.01
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-tetradec-1-ynylpyrimidine-2,4-dione
CID 16749479
5-dec-1-ynyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16748013
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hex-1-ynylpyrimidine-2,4-dione
CID 68840069
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073
1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 121487067
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-(decoxymethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56595224

Frequently Asked Questions

What is the IUPAC name of 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 16747878) is 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CRQLKFZGPWEIPI-SOAMZJECSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-24(21(28)23-19(15)27)20-17(22)18(26)16(14-25)29-20/h13,16-18,20,25-26H,2-10,14H2,1H3,(H,23,27,28)/t16-,17-,18-,20-/m1/s1.
What are the key properties of 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 410.49 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 16747878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).