[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C72H106F3N15O30P2 — CID 159841766

About [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 159841766) has the molecular formula C72H106F3N15O30P2 and a molecular weight of 1786.68 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 159841766
• Molecular Formula: C72H106F3N15O30P2
• Molecular Weight: 1786.68 g/mol
• Exact Mass: 1785.69
• IUPAC Name: [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: [3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(CF)[C@H]2OC3(CCCC3)O[C@]21C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]2OC3(CCCC3)O[C@]21C
• InChI: InChI=1S/C29H43FN5O13P.C24H37FN5O13P.C19H26FN5O4/c1-7-31-21-20-22(33-14-32-21)35(15-34-20)24-27(6)23(46-29(48-27)10-8-9-11-29)28(12-30,47-24)13-41-49(38,42-16-39-25(36)44-18(2)3)43-17-40-26(37)45-19(4)5;1-7-26-17-16-18(28-10-27-17)30(11-29-16)20-23(6,34)19(31)24(8-25,43-20)9-38-44(35,39-12-36-21(32)41-14(2)3)40-13-37-22(33)42-15(4)5;1-3-21-13-12-14(23-10-22-13)25(11-24-12)16-17(2)15(18(8-20,9-26)28-16)27-19(29-17)6-4-5-7-19/h14-15,18-19,23-24H,7-13,16-17H2,1-6H3,(H,31,32,33);10-11,14-15,19-20,31,34H,7-9,12-13H2,1-6H3,(H,26,27,28);10-11,15-16,26H,3-9H2,1-2H3,(H,21,22,23)/t23-,24+,27+,28+;19-,20+,23+,24+;15-,16+,17+,18+/m000/s1/i3*1T
• InChIKey: NOTOYPONUVATFU-XVJHQRGOSA-N
• XLogP: 9.87
• TPSA: 523.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 38
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.68
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

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 [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 159841766) is [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is [3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@@](CO)(CF)[C@H]2OC3(CCCC3)O[C@]21C.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.[3H]CCNc1ncnc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@H]2OC3(CCCC3)O[C@]21C.

What is the InChIKey of [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is NOTOYPONUVATFU-XVJHQRGOSA-N. The full InChI is InChI=1S/C29H43FN5O13P.C24H37FN5O13P.C19H26FN5O4/c1-7-31-21-20-22(33-14-32-21)35(15-34-20)24-27(6)23(46-29(48-27)10-8-9-11-29)28(12-30,47-24)13-41-49(38,42-16-39-25(36)44-18(2)3)43-17-40-26(37)45-19(4)5;1-7-26-17-16-18(28-10-27-17)30(11-29-16)20-23(6,34)19(31)24(8-25,43-20)9-38-44(35,39-12-36-21(32)41-14(2)3)40-13-37-22(33)42-15(4)5;1-3-21-13-12-14(23-10-22-13)25(11-24-12)16-17(2)15(18(8-20,9-26)28-16)27-19(29-17)6-4-5-7-19/h14-15,18-19,23-24H,7-13,16-17H2,1-6H3,(H,31,32,33);10-11,14-15,19-20,31,34H,7-9,12-13H2,1-6H3,(H,26,27,28);10-11,15-16,26H,3-9H2,1-2H3,(H,21,22,23)/t23-,24+,27+,28+;19-,20+,23+,24+;15-,16+,17+,18+/m000/s1/i3*1T.

What are the key properties of [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 1786.68 g/mol, XLogP of 9.87, 38 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methanol;[[(3aR,4R,6R,6aS)-6-(fluoromethyl)-3a-methyl-4-[6-(2-tritioethylamino)purin-9-yl]spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[[(2R,3S,4R,5R)-2-(fluoromethyl)-3,4-dihydroxy-4-methyl-5-[6-(2-tritioethylamino)purin-9-yl]oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 159841766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).