[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine

C63H76Cl4N20O17 — CID 162195641

About [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine

[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine (PubChem CID 162195641) has the molecular formula C63H76Cl4N20O17 and a molecular weight of 1527.24 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine
• PubChem CID: 162195641
• Molecular Formula: C63H76Cl4N20O17
• Molecular Weight: 1527.24 g/mol
• Exact Mass: 1524.45
• IUPAC Name: [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine
• SMILES: CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)nc(Cl)nc21.COC(C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C2OC(C)(C)O[C@H]21.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)OC21.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC3(CCCCC3)OC21
• InChI: InChI=1S/C17H24ClN5O5.C17H16ClN5O4.C16H20ClN5O4.C13H16ClN5O4/c1-16(2,24-5)25-6-8-10-11(28-17(3,4)27-10)14(26-8)23-7-20-9-12(19)21-15(18)22-13(9)23;18-17-21-13(19)10-14(22-17)23(7-20-10)15-12-11(9(6-24)25-15)26-16(27-12)8-4-2-1-3-5-8;17-15-20-12(18)9-13(21-15)22(7-19-9)14-11-10(8(6-23)24-14)25-16(26-11)4-2-1-3-5-16;1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h7-8,10-11,14H,6H2,1-5H3,(H2,19,21,22);1-5,7,9,11-12,15-16,24H,6H2,(H2,19,21,22);7-8,10-11,14,23H,1-6H2,(H2,18,20,21);4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t8-,10+,11?,14-;9-,11+,12?,15-,16?;8-,10+,11?,14-;5-,7+,8?,11-/m1111/s1
• InChIKey: ZQWZWNHOZIXBBE-SOXUITDBSA-N
• XLogP: 5.18
• TPSA: 468.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.24
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

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 [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine?

The IUPAC name of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine (CID 162195641) is [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine.

What is the SMILES notation for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine?

The canonical SMILES for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine is CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)nc(Cl)nc21.COC(C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C2OC(C)(C)O[C@H]21.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)OC21.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC3(CCCCC3)OC21.

What is the InChIKey of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine?

The InChIKey is ZQWZWNHOZIXBBE-SOXUITDBSA-N. The full InChI is InChI=1S/C17H24ClN5O5.C17H16ClN5O4.C16H20ClN5O4.C13H16ClN5O4/c1-16(2,24-5)25-6-8-10-11(28-17(3,4)27-10)14(26-8)23-7-20-9-12(19)21-15(18)22-13(9)23;18-17-21-13(19)10-14(22-17)23(7-20-10)15-12-11(9(6-24)25-15)26-16(27-12)8-4-2-1-3-5-8;17-15-20-12(18)9-13(21-15)22(7-19-9)14-11-10(8(6-23)24-14)25-16(26-11)4-2-1-3-5-16;1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-4-16-6-9(15)17-12(14)18-10(6)19/h7-8,10-11,14H,6H2,1-5H3,(H2,19,21,22);1-5,7,9,11-12,15-16,24H,6H2,(H2,19,21,22);7-8,10-11,14,23H,1-6H2,(H2,18,20,21);4-5,7-8,11,20H,3H2,1-2H3,(H2,15,17,18)/t8-,10+,11?,14-;9-,11+,12?,15-,16?;8-,10+,11?,14-;5-,7+,8?,11-/m1111/s1.

What are the key properties of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine?

[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine has a molecular weight of 1527.24 g/mol, XLogP of 5.18, 12 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;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]-2-chloropurin-6-amine is sourced from PubChem (CID 162195641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).