1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H17F2N2O8P — CID 147133391

IUPAC1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(F)ccc4O3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H17F2N2O8P/c1-9-6-21(16(24)20-14(9)23)15-12(22)5-17(19,28-15)8-27-30(25)26-7-10-4-11(18)2-3-13(10)29-30/h2-4,6,12,15,22H,5,7-8H2,1H3,(H,20,23,24)/t12-,15-,17+,30?/m1/s1
InChIKeyBQRCUHHQYVASGS-GUYPXNPESA-N
MW446.30 g/mol
LogP1.66
Rot. Bonds4

About 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 147133391) has the molecular formula C17H17F2N2O8P and a molecular weight of 446.30 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID147133391
Molecular FormulaC17H17F2N2O8P
Molecular Weight446.30 g/mol
Exact Mass446.07
IUPAC Name1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(F)ccc4O3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H17F2N2O8P/c1-9-6-21(16(24)20-14(9)23)15-12(22)5-17(19,28-15)8-27-30(25)26-7-10-4-11(18)2-3-13(10)29-30/h2-4,6,12,15,22H,5,7-8H2,1H3,(H,20,23,24)/t12-,15-,17+,30?/m1/s1
InChIKeyBQRCUHHQYVASGS-GUYPXNPESA-N
XLogP1.66
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 147133391) is 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(F)ccc4O3)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BQRCUHHQYVASGS-GUYPXNPESA-N. The full InChI is InChI=1S/C17H17F2N2O8P/c1-9-6-21(16(24)20-14(9)23)15-12(22)5-17(19,28-15)8-27-30(25)26-7-10-4-11(18)2-3-13(10)29-30/h2-4,6,12,15,22H,5,7-8H2,1H3,(H,20,23,24)/t12-,15-,17+,30?/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 446.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 147133391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).