[(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide

C72H88F4N20O20 — CID 176520743

About [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide

[(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide (PubChem CID 176520743) has the molecular formula C72H88F4N20O20 and a molecular weight of 1629.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide
• PubChem CID: 176520743
• Molecular Formula: C72H88F4N20O20
• Molecular Weight: 1629.61 g/mol
• Exact Mass: 1628.64
• IUPAC Name: [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide
• SMILES: C#CCn1c(=O)[nH]c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n([C@@H]2O[C@H]([C@@H](C)CC)[C@H](F)[C@H]2OC(C)=O)c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n([C@@H]2O[C@H]([C@@H](O)CC)[C@H](F)[C@H]2O)c2nc(N)ncc21.C=C=Cn1c(=O)n([C@@H]2O[C@H]([C@@H](O)CC)[C@H](F)[C@H]2O)c2nc(N)ncc21.CC[C@H](C)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1F
• InChI: InChI=1S/C20H24FN5O5.2C15H18FN5O4.C12H19FO5.C10H9N5O2/c1-6-8-25-13-9-22-19(23-11(4)27)24-17(13)26(20(25)29)18-16(30-12(5)28)14(21)15(31-18)10(3)7-2;2*1-3-5-20-7-6-18-14(17)19-12(7)21(15(20)24)13-10(23)9(16)11(25-13)8(22)4-2;1-5-6(2)10-9(13)11(16-7(3)14)12(18-10)17-8(4)15;1-3-4-15-7-5-11-9(12-6(2)16)13-8(7)14-10(15)17/h1,9-10,14-16,18H,7-8H2,2-5H3,(H,22,23,24,27);5-6,8-11,13,22-23H,1,4H2,2H3,(H2,17,18,19);1,6,8-11,13,22-23H,4-5H2,2H3,(H2,17,18,19);6,9-12H,5H2,1-4H3;1,5H,4H2,2H3,(H2,11,12,13,14,16,17)/t10-,14-,15+,16+,18+;2*8-,9+,10+,11+,13+;6-,9-,10+,11+,12?;/m0000./s1
• InChIKey: XMTGWTPICWLIFT-RMEWUKJDSA-N
• XLogP: 1.67
• TPSA: 528.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.61
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide?

The IUPAC name of [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide (CID 176520743) is [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide.

What is the SMILES notation for [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide?

The canonical SMILES for [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide is C#CCn1c(=O)[nH]c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n([C@@H]2O[C@H]([C@@H](C)CC)[C@H](F)[C@H]2OC(C)=O)c2nc(NC(C)=O)ncc21.C#CCn1c(=O)n([C@@H]2O[C@H]([C@@H](O)CC)[C@H](F)[C@H]2O)c2nc(N)ncc21.C=C=Cn1c(=O)n([C@@H]2O[C@H]([C@@H](O)CC)[C@H](F)[C@H]2O)c2nc(N)ncc21.CC[C@H](C)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1F.

What is the InChIKey of [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide?

The InChIKey is XMTGWTPICWLIFT-RMEWUKJDSA-N. The full InChI is InChI=1S/C20H24FN5O5.2C15H18FN5O4.C12H19FO5.C10H9N5O2/c1-6-8-25-13-9-22-19(23-11(4)27)24-17(13)26(20(25)29)18-16(30-12(5)28)14(21)15(31-18)10(3)7-2;2*1-3-5-20-7-6-18-14(17)19-12(7)21(15(20)24)13-10(23)9(16)11(25-13)8(22)4-2;1-5-6(2)10-9(13)11(16-7(3)14)12(18-10)17-8(4)15;1-3-4-15-7-5-11-9(12-6(2)16)13-8(7)14-10(15)17/h1,9-10,14-16,18H,7-8H2,2-5H3,(H,22,23,24,27);5-6,8-11,13,22-23H,1,4H2,2H3,(H2,17,18,19);1,6,8-11,13,22-23H,4-5H2,2H3,(H2,17,18,19);6,9-12H,5H2,1-4H3;1,5H,4H2,2H3,(H2,11,12,13,14,16,17)/t10-,14-,15+,16+,18+;2*8-,9+,10+,11+,13+;6-,9-,10+,11+,12?;/m0000./s1.

What are the key properties of [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide?

[(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide has a molecular weight of 1629.61 g/mol, XLogP of 1.67, 20 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-2-(2-acetamido-8-oxo-7-prop-2-ynylpurin-9-yl)-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;[(3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-propa-1,2-dienylpurin-8-one;2-amino-9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]-7-prop-2-ynylpurin-8-one;N-(8-oxo-7-prop-2-ynyl-9H-purin-2-yl)acetamide is sourced from PubChem (CID 176520743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).