5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H18FN2O8P — CID 71449036

IUPAC5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C17H18FN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29+/m0/s1
InChIKeyDBYXXPDVBXGZQA-RJZJTGBASA-N
MW428.31 g/mol
LogP1.37
Rot. Bonds4

About 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71449036) has the molecular formula C17H18FN2O8P and a molecular weight of 428.31 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID71449036
Molecular FormulaC17H18FN2O8P
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C17H18FN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29+/m0/s1
InChIKeyDBYXXPDVBXGZQA-RJZJTGBASA-N
XLogP1.37
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.37
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 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 71449036) is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DBYXXPDVBXGZQA-RJZJTGBASA-N. The full InChI is InChI=1S/C17H18FN2O8P/c1-9-3-2-4-10-7-25-29(24,28-15(9)10)26-8-13-12(21)5-14(27-13)20-6-11(18)16(22)19-17(20)23/h2-4,6,12-14,21H,5,7-8H2,1H3,(H,19,22,23)/t12-,13+,14+,29+/m0/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 428.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(2R)-8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71449036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).