1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

C83H100N32O21 — CID 161241664

About 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 161241664) has the molecular formula C83H100N32O21 and a molecular weight of 1881.92 g/mol. Its IUPAC name is 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
• PubChem CID: 161241664
• Molecular Formula: C83H100N32O21
• Molecular Weight: 1881.92 g/mol
• Exact Mass: 1880.77
• IUPAC Name: 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
• SMILES: CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(C)(C)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC6(CCCCC6)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)(C)OC)[C@@H]5OC(C)(C)OC54)c3n2)c1
• InChI: InChI=1S/C22H30N8O6.C22H22N8O5.C21H26N8O5.C18H22N8O5/c1-21(2,32-6)33-9-12-14-15(36-22(3,4)35-14)19(34-12)29-10-25-13-16(23)27-20(28-17(13)29)30-8-11(7-26-30)18(31)24-5;1-24-19(32)12-7-26-30(8-12)22-27-17(23)14-18(28-22)29(10-25-14)20-16-15(13(9-31)33-20)34-21(35-16)11-5-3-2-4-6-11;1-23-18(31)11-7-25-29(8-11)20-26-16(22)13-17(27-20)28(10-24-13)19-15-14(12(9-30)32-19)33-21(34-15)5-3-2-4-6-21;1-18(2)30-11-9(6-27)29-16(12(11)31-18)25-7-21-10-13(19)23-17(24-14(10)25)26-5-8(4-22-26)15(28)20-3/h7-8,10,12,14-15,19H,9H2,1-6H3,(H,24,31)(H2,23,27,28);2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28);7-8,10,12,14-15,19,30H,2-6,9H2,1H3,(H,23,31)(H2,22,26,27);4-5,7,9,11-12,16,27H,6H2,1-3H3,(H,20,28)(H2,19,23,24)/t12-,14+,15?,19-;13-,15+,16?,20-,21?;12-,14+,15?,19-;9-,11+,12?,16-/m1111/s1
• InChIKey: VABYYELMJZGYNB-NJBJIAPUSA-N
• XLogP: 0.75
• TPSA: 656.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 49
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.92
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?

The IUPAC name of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (CID 161241664) is 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(C)(C)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC6(CCCCC6)OC54)c3n2)c1.CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)(C)OC)[C@@H]5OC(C)(C)OC54)c3n2)c1.

What is the InChIKey of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?

The InChIKey is VABYYELMJZGYNB-NJBJIAPUSA-N. The full InChI is InChI=1S/C22H30N8O6.C22H22N8O5.C21H26N8O5.C18H22N8O5/c1-21(2,32-6)33-9-12-14-15(36-22(3,4)35-14)19(34-12)29-10-25-13-16(23)27-20(28-17(13)29)30-8-11(7-26-30)18(31)24-5;1-24-19(32)12-7-26-30(8-12)22-27-17(23)14-18(28-22)29(10-25-14)20-16-15(13(9-31)33-20)34-21(35-16)11-5-3-2-4-6-11;1-23-18(31)11-7-25-29(8-11)20-26-16(22)13-17(27-20)28(10-24-13)19-15-14(12(9-30)32-19)33-21(34-15)5-3-2-4-6-21;1-18(2)30-11-9(6-27)29-16(12(11)31-18)25-7-21-10-13(19)23-17(24-14(10)25)26-5-8(4-22-26)15(28)20-3/h7-8,10,12,14-15,19H,9H2,1-6H3,(H,24,31)(H2,23,27,28);2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28);7-8,10,12,14-15,19,30H,2-6,9H2,1H3,(H,23,31)(H2,22,26,27);4-5,7,9,11-12,16,27H,6H2,1-3H3,(H,20,28)(H2,19,23,24)/t12-,14+,15?,19-;13-,15+,16?,20-,21?;12-,14+,15?,19-;9-,11+,12?,16-/m1111/s1.

What are the key properties of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?

1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 1881.92 g/mol, XLogP of 0.75, 20 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 161241664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).