[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

C64H84ClF7N24O18 — CID 158625996

About [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (PubChem CID 158625996) has the molecular formula C64H84ClF7N24O18 and a molecular weight of 1645.96 g/mol. Its IUPAC name is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

Molecular Properties

• Compound Name: [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• PubChem CID: 158625996
• Molecular Formula: C64H84ClF7N24O18
• Molecular Weight: 1645.96 g/mol
• Exact Mass: 1644.60
• IUPAC Name: [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
• SMILES: CC[C@@H]1N=C(N)N2[C@@H](C)[C@H](OC(=O)c3cc(C(F)(F)F)ccc3C)C(O)(O)[C@@]23NC(N)=N[C@@H]13.C[C@H]1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.C[C@H]1[C@H](OC(=O)c2c(C(F)(F)F)ccc(Cl)c2F)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.Cc1ccc(C(=O)O[C@H]2[C@H](C)N3C(N)=N[C@@H](CO)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1
• InChI: InChI=1S/C20H25F3N6O4.C18H19ClF4N6O5.C16H22N6O6.C10H18N6O3/c1-4-12-13-18(28-16(24)27-13)19(31,32)14(9(3)29(18)17(25)26-12)33-15(30)11-7-10(20(21,22)23)6-5-8(11)2;1-5-12(34-13(31)9-6(18(21,22)23)2-3-7(19)10(9)20)17(32,33)16-11(27-14(24)28-16)8(4-30)26-15(25)29(5)16;1-6-3-4-9(27-6)12(24)28-11-7(2)22-14(18)19-8(5-23)10-15(22,16(11,25)26)21-13(17)20-10;1-4-2-9(18,19)10-6(14-7(11)15-10)5(3-17)13-8(12)16(4)10/h5-7,9,12-14,31-32H,4H2,1-3H3,(H2,25,26)(H3,24,27,28);2-3,5,8,11-12,30,32-33H,4H2,1H3,(H2,25,26)(H3,24,27,28);3-4,7-8,10-11,23,25-26H,5H2,1-2H3,(H2,18,19)(H3,17,20,21);4-6,17-19H,2-3H2,1H3,(H2,12,13)(H3,11,14,15)/t9-,12-,13-,14-,18-;5-,8-,11-,12-,16-;7-,8-,10-,11-,15-;4-,5-,6-,10-/m0000/s1
• InChIKey: HYPCTSLYQBXTSD-NHABITOTSA-N
• XLogP: -7.30
• TPSA: 682.69 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 42
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.96
LogP ≤ 5	-7.30
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The IUPAC name of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (CID 158625996) is [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

What is the SMILES notation for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The canonical SMILES for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is CC[C@@H]1N=C(N)N2[C@@H](C)[C@H](OC(=O)c3cc(C(F)(F)F)ccc3C)C(O)(O)[C@@]23NC(N)=N[C@@H]13.C[C@H]1CC(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.C[C@H]1[C@H](OC(=O)c2c(C(F)(F)F)ccc(Cl)c2F)C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N)N13.Cc1ccc(C(=O)O[C@H]2[C@H](C)N3C(N)=N[C@@H](CO)[C@@H]4N=C(N)N[C@@]43C2(O)O)o1.

What is the InChIKey of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

The InChIKey is HYPCTSLYQBXTSD-NHABITOTSA-N. The full InChI is InChI=1S/C20H25F3N6O4.C18H19ClF4N6O5.C16H22N6O6.C10H18N6O3/c1-4-12-13-18(28-16(24)27-13)19(31,32)14(9(3)29(18)17(25)26-12)33-15(30)11-7-10(20(21,22)23)6-5-8(11)2;1-5-12(34-13(31)9-6(18(21,22)23)2-3-7(19)10(9)20)17(32,33)16-11(27-14(24)28-16)8(4-30)26-15(25)29(5)16;1-6-3-4-9(27-6)12(24)28-11-7(2)22-14(18)19-8(5-23)10-15(22,16(11,25)26)21-13(17)20-10;1-4-2-9(18,19)10-6(14-7(11)15-10)5(3-17)13-8(12)16(4)10/h5-7,9,12-14,31-32H,4H2,1-3H3,(H2,25,26)(H3,24,27,28);2-3,5,8,11-12,30,32-33H,4H2,1H3,(H2,25,26)(H3,24,27,28);3-4,7-8,10-11,23,25-26H,5H2,1-2H3,(H2,18,19)(H3,17,20,21);4-6,17-19H,2-3H2,1H3,(H2,12,13)(H3,11,14,15)/t9-,12-,13-,14-,18-;5-,8-,11-,12-,16-;7-,8-,10-,11-,15-;4-,5-,6-,10-/m0000/s1.

What are the key properties of [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?

[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol has a molecular weight of 1645.96 g/mol, XLogP of -7.30, 10 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 3-chloro-2-fluoro-6-(trifluoromethyl)benzoate;[(3aS,4R,8S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 5-methylfuran-2-carboxylate;[(3aS,4S,8S,9S,10aS)-2,6-diamino-4-ethyl-10,10-dihydroxy-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate;(3aS,4R,8S,10aS)-2,6-diamino-4-(hydroxymethyl)-8-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is sourced from PubChem (CID 158625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).