3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate

C48H57F3N10O15S — CID 161262631

About 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate

3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate (PubChem CID 161262631) has the molecular formula C48H57F3N10O15S and a molecular weight of 1100.11 g/mol. Its IUPAC name is 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate
• PubChem CID: 161262631
• Molecular Formula: C48H57F3N10O15S
• Molecular Weight: 1100.11 g/mol
• Exact Mass: 1099.38
• IUPAC Name: 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate
• SMILES: C#CCOS(=O)(=O)c1ccc(C)cc1.C#CC[18F].CC1=CC([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O.CC1=CC([C@H]2C[C@H](n3cc(C[18F])nn3)[C@@H](CO)O2)C(=O)NC1=O.Cc1cn([C@H]2C[C@H]([18F])[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H17FN4O4.C11H14N4O4.C10H13FN2O4.C10H10O3S.C3H3F/c1-7-2-9(14(22)16-13(7)21)11-3-10(12(6-20)23-11)19-5-8(4-15)17-18-19;1-5-2-6(11(18)13-10(5)17)8-3-7(14-15-12)9(4-16)19-8;1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8;1-3-8-13-14(11,12)10-6-4-9(2)5-7-10;1-2-3-4/h2,5,9-12,20H,3-4,6H2,1H3,(H,16,21,22);2,6-9,16H,3-4H2,1H3,(H,13,17,18);3,6-8,14H,2,4H2,1H3,(H,12,15,16);1,4-7H,8H2,2H3;1H,3H2/t9?,10-,11+,12+;6?,7-,8+,9+;6-,7+,8+;;/m000../s1/i15-1;;11-1;;4-1
• InChIKey: VCTJWKVGRZQZJF-GHZYEOAASA-N
• XLogP: 1.08
• TPSA: 358.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.11
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate?

The IUPAC name of 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate (CID 161262631) is 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate.

What is the SMILES notation for 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate?

The canonical SMILES for 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate is C#CCOS(=O)(=O)c1ccc(C)cc1.C#CC[18F].CC1=CC([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O.CC1=CC([C@H]2C[C@H](n3cc(C[18F])nn3)[C@@H](CO)O2)C(=O)NC1=O.Cc1cn([C@H]2C[C@H]([18F])[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate?

The InChIKey is VCTJWKVGRZQZJF-GHZYEOAASA-N. The full InChI is InChI=1S/C14H17FN4O4.C11H14N4O4.C10H13FN2O4.C10H10O3S.C3H3F/c1-7-2-9(14(22)16-13(7)21)11-3-10(12(6-20)23-11)19-5-8(4-15)17-18-19;1-5-2-6(11(18)13-10(5)17)8-3-7(14-15-12)9(4-16)19-8;1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8;1-3-8-13-14(11,12)10-6-4-9(2)5-7-10;1-2-3-4/h2,5,9-12,20H,3-4,6H2,1H3,(H,16,21,22);2,6-9,16H,3-4H2,1H3,(H,13,17,18);3,6-8,14H,2,4H2,1H3,(H,12,15,16);1,4-7H,8H2,2H3;1H,3H2/t9?,10-,11+,12+;6?,7-,8+,9+;6-,7+,8+;;/m000../s1/i15-1;;11-1;;4-1.

What are the key properties of 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate?

3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 1100.11 g/mol, XLogP of 1.08, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;1-[(2R,4S,5R)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-[(2R,4S,5S)-4-[4-((18F)fluoromethyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione;3-(18F)fluoroprop-1-yne;prop-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161262631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).