(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol

C81H100F5N25O18 — CID 161303750

About (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol (PubChem CID 161303750) has the molecular formula C81H100F5N25O18 and a molecular weight of 1814.87 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol
• PubChem CID: 161303750
• Molecular Formula: C81H100F5N25O18
• Molecular Weight: 1814.87 g/mol
• Exact Mass: 1813.79
• IUPAC Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol
• SMILES: C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(CO)[C@H]1C.C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(CO)[C@H]1O.C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COC(=O)CCCCCCCCC)[C@H]1C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](F)(CCCO[3H])[C@@H](C)[C@]1(O)C#C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](F)(CCCO[3H])[C@@H](O)[C@]1(O)C#C
• InChI: InChI=1S/C23H32FN5O4.C17H22FN5O3.C16H20FN5O4.C13H14FN5O3.C12H12FN5O4/c1-4-6-7-8-9-10-11-12-17(30)32-13-23(24)16(3)22(31,5-2)21(33-23)29-15-28-18-19(25)26-14-27-20(18)29;1-4-16(25)11(3)17(18,7-6-8-24)26-15(16)23-10-22-12-13(19-5-2)20-9-21-14(12)23;1-3-15(25)13(24)16(17,6-5-7-23)26-14(15)22-9-21-10-11(18-4-2)19-8-20-12(10)22;1-3-12(21)7(2)13(14,4-20)22-11(12)19-6-18-8-9(15)16-5-17-10(8)19;1-2-11(21)9(20)12(13,3-19)22-10(11)18-5-17-6-7(14)15-4-16-8(6)18/h2,14-16,21,31H,4,6-13H2,1,3H3,(H2,25,26,27);1,9-11,15,24-25H,5-8H2,2-3H3,(H,19,20,21);1,8-9,13-14,23-25H,4-7H2,2H3,(H,18,19,20);1,5-7,11,20-21H,4H2,2H3,(H2,15,16,17);1,4-5,9-10,19-21H,3H2,(H2,14,15,16)/t16-,21+,22+,23+;11-,15+,16+,17+;13-,14+,15+,16+;7-,11+,12+,13+;9-,10+,11+,12+/m00000/s1/i;2T,24T;2T,23T
• InChIKey: VHYRPQFULBXBBP-RYCHMPFZSA-N
• XLogP: 2.38
• TPSA: 615.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.87
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol?

The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol (CID 161303750) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol is C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(CO)[C@H]1C.C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(CO)[C@H]1O.C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COC(=O)CCCCCCCCC)[C@H]1C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](F)(CCCO[3H])[C@@H](C)[C@]1(O)C#C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](F)(CCCO[3H])[C@@H](O)[C@]1(O)C#C.

What is the InChIKey of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol?

The InChIKey is VHYRPQFULBXBBP-RYCHMPFZSA-N. The full InChI is InChI=1S/C23H32FN5O4.C17H22FN5O3.C16H20FN5O4.C13H14FN5O3.C12H12FN5O4/c1-4-6-7-8-9-10-11-12-17(30)32-13-23(24)16(3)22(31,5-2)21(33-23)29-15-28-18-19(25)26-14-27-20(18)29;1-4-16(25)11(3)17(18,7-6-8-24)26-15(16)23-10-22-12-13(19-5-2)20-9-21-14(12)23;1-3-15(25)13(24)16(17,6-5-7-23)26-14(15)22-9-21-10-11(18-4-2)19-8-20-12(10)22;1-3-12(21)7(2)13(14,4-20)22-11(12)19-6-18-8-9(15)16-5-17-10(8)19;1-2-11(21)9(20)12(13,3-19)22-10(11)18-5-17-6-7(14)15-4-16-8(6)18/h2,14-16,21,31H,4,6-13H2,1,3H3,(H2,25,26,27);1,9-11,15,24-25H,5-8H2,2-3H3,(H,19,20,21);1,8-9,13-14,23-25H,4-7H2,2H3,(H,18,19,20);1,5-7,11,20-21H,4H2,2H3,(H2,15,16,17);1,4-5,9-10,19-21H,3H2,(H2,14,15,16)/t16-,21+,22+,23+;11-,15+,16+,17+;13-,14+,15+,16+;7-,11+,12+,13+;9-,10+,11+,12+/m00000/s1/i;2T,24T;2T,23T;;.

What are the key properties of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol?

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol has a molecular weight of 1814.87 g/mol, XLogP of 2.38, 31 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-fluoro-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol;[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-2-fluoro-4-hydroxy-3-methyloxolan-2-yl]methyl decanoate;(2R,3S,4S,5S)-3-ethynyl-5-fluoro-4-methyl-2-[6-(2-tritioethylamino)purin-9-yl]-5-(3-tritiooxypropyl)oxolan-3-ol;(2S,3S,4R,5R)-4-ethynyl-2-fluoro-5-[6-(2-tritioethylamino)purin-9-yl]-2-(3-tritiooxypropyl)oxolane-3,4-diol is sourced from PubChem (CID 161303750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).