(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate

C58H74N16O15S2 — CID 160657808

About (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate

(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate (PubChem CID 160657808) has the molecular formula C58H74N16O15S2 and a molecular weight of 1299.46 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
• PubChem CID: 160657808
• Molecular Formula: C58H74N16O15S2
• Molecular Weight: 1299.46 g/mol
• Exact Mass: 1298.50
• IUPAC Name: (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
• SMILES: CC(C)N(C)S(=O)(=O)c1ccccc1N.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4S(=O)(=O)N(C)C(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Oc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C26H34N8O7S.C22H24N6O6.C10H16N2O2S/c1-7-27-23(35)19-18-20(41-26(4,5)40-18)24(39-19)34-13-30-17-21(28-12-29-22(17)34)32-25(36)31-15-10-8-9-11-16(15)42(37,38)33(6)14(2)3;1-4-23-19(29)15-14-16(34-22(2,3)33-14)20(32-15)28-11-26-13-17(24-10-25-18(13)28)27-21(30)31-12-8-6-5-7-9-12;1-8(2)12(3)15(13,14)10-7-5-4-6-9(10)11/h8-14,18-20,24H,7H2,1-6H3,(H,27,35)(H2,28,29,31,32,36);5-11,14-16,20H,4H2,1-3H3,(H,23,29)(H,24,25,27,30);4-8H,11H2,1-3H3/t18-,19+,20-,24-;14-,15+,16-,20-;/m11./s1
• InChIKey: RLGWRIVHZVEFTO-ZXDCIBOYSA-N
• XLogP: 5.34
• TPSA: 381.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1299.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?

The IUPAC name of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate (CID 160657808) is (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate.

What is the SMILES notation for (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?

The canonical SMILES for (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate is CC(C)N(C)S(=O)(=O)c1ccccc1N.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4S(=O)(=O)N(C)C(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Oc4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?

The InChIKey is RLGWRIVHZVEFTO-ZXDCIBOYSA-N. The full InChI is InChI=1S/C26H34N8O7S.C22H24N6O6.C10H16N2O2S/c1-7-27-23(35)19-18-20(41-26(4,5)40-18)24(39-19)34-13-30-17-21(28-12-29-22(17)34)32-25(36)31-15-10-8-9-11-16(15)42(37,38)33(6)14(2)3;1-4-23-19(29)15-14-16(34-22(2,3)33-14)20(32-15)28-11-26-13-17(24-10-25-18(13)28)27-21(30)31-12-8-6-5-7-9-12;1-8(2)12(3)15(13,14)10-7-5-4-6-9(10)11/h8-14,18-20,24H,7H2,1-6H3,(H,27,35)(H2,28,29,31,32,36);5-11,14-16,20H,4H2,1-3H3,(H,23,29)(H,24,25,27,30);4-8H,11H2,1-3H3/t18-,19+,20-,24-;14-,15+,16-,20-;/m11./s1.

What are the key properties of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate?

(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate has a molecular weight of 1299.46 g/mol, XLogP of 5.34, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[[2-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;2-amino-N-methyl-N-propan-2-ylbenzenesulfonamide;phenyl N-[9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate is sourced from PubChem (CID 160657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).