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

C19H22FN2O10P — CID 163509175

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

1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione (PubChem CID 163509175) has the molecular formula C19H22FN2O10P and a molecular weight of 488.36 g/mol. Its IUPAC name is 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione
• PubChem CID: 163509175
• Molecular Formula: C19H22FN2O10P
• Molecular Weight: 488.36 g/mol
• Exact Mass: 488.10
• IUPAC Name: 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OC[C@@]1(F)O[C@@H](Cn3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]1O)OC2
• InChI: InChI=1S/C19H22FN2O10P/c1-10-3-2-4-11-8-29-33(28,32-15(10)11)30-9-19(20)16(25)14(24)13(31-19)6-22-5-12(7-23)17(26)21-18(22)27/h2-5,13-14,16,23-25H,6-9H2,1H3,(H,21,26,27)/t13-,14-,16-,19+,33?/m0/s1
• InChIKey: DBEYJAGUYLIQMX-WPQKWOFPSA-N
• XLogP: -0.14
• TPSA: 169.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.36
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione (CID 163509175) is 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OC[C@@]1(F)O[C@@H](Cn3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]1O)OC2.

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

The InChIKey is DBEYJAGUYLIQMX-WPQKWOFPSA-N. The full InChI is InChI=1S/C19H22FN2O10P/c1-10-3-2-4-11-8-29-33(28,32-15(10)11)30-9-19(20)16(25)14(24)13(31-19)6-22-5-12(7-23)17(26)21-18(22)27/h2-5,13-14,16,23-25H,6-9H2,1H3,(H,21,26,27)/t13-,14-,16-,19+,33?/m0/s1.

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

1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione has a molecular weight of 488.36 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 163509175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).