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

C16H17FN3O8P — CID 172580596

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

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 172580596) has the molecular formula C16H17FN3O8P and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 172580596
• Molecular Formula: C16H17FN3O8P
• Molecular Weight: 429.30 g/mol
• Exact Mass: 429.07
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@@H]2O[C@](F)(COP3(=O)NCc4ccccc4O3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C16H17FN3O8P/c17-16(8-26-29(25)18-7-9-3-1-2-4-10(9)28-29)13(23)12(22)14(27-16)20-6-5-11(21)19-15(20)24/h1-6,12-14,22-23H,7-8H2,(H,18,25)(H,19,21,24)/t12-,13+,14-,16-,29?/m1/s1
• InChIKey: ZTFMDMNKEZZRCN-FGTHVDPKSA-N
• XLogP: -0.24
• TPSA: 152.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 172580596) is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@](F)(COP3(=O)NCc4ccccc4O3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is ZTFMDMNKEZZRCN-FGTHVDPKSA-N. The full InChI is InChI=1S/C16H17FN3O8P/c17-16(8-26-29(25)18-7-9-3-1-2-4-10(9)28-29)13(23)12(22)14(27-16)20-6-5-11(21)19-15(20)24/h1-6,12-14,22-23H,7-8H2,(H,18,25)(H,19,21,24)/t12-,13+,14-,16-,29?/m1/s1.

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

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 429.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 172580596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).