1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H18FN2O7P — CID 172580703

IUPAC1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC[C@@](F)(COP3(=O)OCc4ccccc4CO3)O2)c(=O)[nH]1
InChIInChI=1S/C17H18FN2O7P/c18-17(7-5-15(27-17)20-8-6-14(21)19-16(20)22)11-26-28(23)24-9-12-3-1-2-4-13(12)10-25-28/h1-4,6,8,15H,5,7,9-11H2,(H,19,21,22)/t15-,17+/m1/s1
InChIKeyCRPDPNCAYUCLLL-WBVHZDCISA-N
MW412.31 g/mol
LogP2.38
Rot. Bonds4

About 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 172580703) has the molecular formula C17H18FN2O7P and a molecular weight of 412.31 g/mol. Its IUPAC name is 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID172580703
Molecular FormulaC17H18FN2O7P
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC Name1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2CC[C@@](F)(COP3(=O)OCc4ccccc4CO3)O2)c(=O)[nH]1
InChIInChI=1S/C17H18FN2O7P/c18-17(7-5-15(27-17)20-8-6-14(21)19-16(20)22)11-26-28(23)24-9-12-3-1-2-4-13(12)10-25-28/h1-4,6,8,15H,5,7,9-11H2,(H,19,21,22)/t15-,17+/m1/s1
InChIKeyCRPDPNCAYUCLLL-WBVHZDCISA-N
XLogP2.38
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 172580703) is 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2CC[C@@](F)(COP3(=O)OCc4ccccc4CO3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CRPDPNCAYUCLLL-WBVHZDCISA-N. The full InChI is InChI=1S/C17H18FN2O7P/c18-17(7-5-15(27-17)20-8-6-14(21)19-16(20)22)11-26-28(23)24-9-12-3-1-2-4-13(12)10-25-28/h1-4,6,8,15H,5,7,9-11H2,(H,19,21,22)/t15-,17+/m1/s1.
What are the key properties of 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 412.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-fluoro-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 172580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).