[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol

C63H96F3N15O33P2 — CID 157493207

About [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol

[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol (PubChem CID 157493207) has the molecular formula C63H96F3N15O33P2 and a molecular weight of 1714.49 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
• PubChem CID: 157493207
• Molecular Formula: C63H96F3N15O33P2
• Molecular Weight: 1714.49 g/mol
• Exact Mass: 1713.59
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.[3H]CCNc1nc(OCC)c2ncn([C@@H]3O[C@](F)(CO)[C@@H](O)[C@@]3(C)O)c2n1.[3H]CCNc1nc(OCC)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]3(C)O)c2n1
• InChI: InChI=1S/C25H39FN5O14P.C23H35FN5O14P.C15H22FN5O5/c1-8-27-21-29-17-16(18(30-21)37-9-2)28-11-31(17)20-24(7,35)19(32)25(26,45-20)10-40-46(36,41-12-38-22(33)43-14(3)4)42-13-39-23(34)44-15(5)6;1-7-35-16-14-15(27-19(25)28-16)29(9-26-14)18-22(6,33)17(30)23(24,43-18)8-38-44(34,39-10-36-20(31)41-12(2)3)40-11-37-21(32)42-13(4)5;1-4-17-13-19-9-8(10(20-13)25-5-2)18-7-21(9)12-14(3,24)11(23)15(16,6-22)26-12/h11,14-15,19-20,32,35H,8-10,12-13H2,1-7H3,(H,27,29,30);9,12-13,17-18,30,33H,7-8,10-11H2,1-6H3,(H2,25,27,28);7,11-12,22-24H,4-6H2,1-3H3,(H,17,19,20)/t19-,20+,24+,25+;17-,18+,22+,23+;11-,12+,14+,15+/m000/s1/i1T;;1T
• InChIKey: BXNFOEWKVQJDGJ-FMXBLFTBSA-N
• XLogP: 5.42
• TPSA: 609.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 38
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1714.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol (CID 157493207) is [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.[3H]CCNc1nc(OCC)c2ncn([C@@H]3O[C@](F)(CO)[C@@H](O)[C@@]3(C)O)c2n1.[3H]CCNc1nc(OCC)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]3(C)O)c2n1.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?

The InChIKey is BXNFOEWKVQJDGJ-FMXBLFTBSA-N. The full InChI is InChI=1S/C25H39FN5O14P.C23H35FN5O14P.C15H22FN5O5/c1-8-27-21-29-17-16(18(30-21)37-9-2)28-11-31(17)20-24(7,35)19(32)25(26,45-20)10-40-46(36,41-12-38-22(33)43-14(3)4)42-13-39-23(34)44-15(5)6;1-7-35-16-14-15(27-19(25)28-16)29(9-26-14)18-22(6,33)17(30)23(24,43-18)8-38-44(34,39-10-36-20(31)41-12(2)3)40-11-37-21(32)42-13(4)5;1-4-17-13-19-9-8(10(20-13)25-5-2)18-7-21(9)12-14(3,24)11(23)15(16,6-22)26-12/h11,14-15,19-20,32,35H,8-10,12-13H2,1-7H3,(H,27,29,30);9,12-13,17-18,30,33H,7-8,10-11H2,1-6H3,(H2,25,27,28);7,11-12,22-24H,4-6H2,1-3H3,(H,17,19,20)/t19-,20+,24+,25+;17-,18+,22+,23+;11-,12+,14+,15+/m000/s1/i1T;;1T.

What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol?

[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol has a molecular weight of 1714.49 g/mol, XLogP of 5.42, 38 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(2S,3S,4R,5R)-5-[6-ethoxy-2-(2-tritioethylamino)purin-9-yl]-2-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,4-diol is sourced from PubChem (CID 157493207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).