1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C18H20FN2O9P — CID 172580702

About 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 172580702) has the molecular formula C18H20FN2O9P and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 172580702
• Molecular Formula: C18H20FN2O9P
• Molecular Weight: 458.34 g/mol
• Exact Mass: 458.09
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: Cc1ccc2c(c1C)OP(=O)(OC[C@@]1(F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)OC2
• InChI: InChI=1S/C18H20FN2O9P/c1-9-3-4-11-7-27-31(26,30-14(11)10(9)2)28-8-18(19)15(24)13(23)16(29-18)21-6-5-12(22)20-17(21)25/h3-6,13,15-16,23-24H,7-8H2,1-2H3,(H,20,22,25)/t13-,15+,16-,18-,31?/m1/s1
• InChIKey: XIXVBUPQJGBBDI-ZUBFBRAPSA-N
• XLogP: 0.80
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.34
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 172580702) is 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is Cc1ccc2c(c1C)OP(=O)(OC[C@@]1(F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)OC2.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is XIXVBUPQJGBBDI-ZUBFBRAPSA-N. The full InChI is InChI=1S/C18H20FN2O9P/c1-9-3-4-11-7-27-31(26,30-14(11)10(9)2)28-8-18(19)15(24)13(23)16(29-18)21-6-5-12(22)20-17(21)25/h3-6,13,15-16,23-24H,7-8H2,1-2H3,(H,20,22,25)/t13-,15+,16-,18-,31?/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 458.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 172580702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).