(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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

C50H58N16O15S2 — CID 158361299

About (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 158361299) has the molecular formula C50H58N16O15S2 and a molecular weight of 1187.24 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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: 158361299
• Molecular Formula: C50H58N16O15S2
• Molecular Weight: 1187.24 g/mol
• Exact Mass: 1186.37
• IUPAC Name: (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(S(N)(=O)=O)c4)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.Nc1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C22H26N8O7S.C22H24N6O6.C6H8N2O2S/c1-4-24-19(31)15-14-16(37-22(2,3)36-14)20(35-15)30-10-27-13-17(25-9-26-18(13)30)29-21(32)28-11-6-5-7-12(8-11)38(23,33)34;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;7-5-2-1-3-6(4-5)11(8,9)10/h5-10,14-16,20H,4H2,1-3H3,(H,24,31)(H2,23,33,34)(H2,25,26,28,29,32);5-11,14-16,20H,4H2,1-3H3,(H,23,29)(H,24,25,27,30);1-4H,7H2,(H2,8,9,10)/t2*14-,15+,16-,20-;/m11./s1
• InChIKey: GTMRDVBTIFVVMO-LNRZIBPCSA-N
• XLogP: 2.58
• TPSA: 426.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.24
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	8
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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 158361299) is (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(S(N)(=O)=O)c4)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.Nc1cccc(S(N)(=O)=O)c1.

What is the InChIKey of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 GTMRDVBTIFVVMO-LNRZIBPCSA-N. The full InChI is InChI=1S/C22H26N8O7S.C22H24N6O6.C6H8N2O2S/c1-4-24-19(31)15-14-16(37-22(2,3)36-14)20(35-15)30-10-27-13-17(25-9-26-18(13)30)29-21(32)28-11-6-5-7-12(8-11)38(23,33)34;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;7-5-2-1-3-6(4-5)11(8,9)10/h5-10,14-16,20H,4H2,1-3H3,(H,24,31)(H2,23,33,34)(H2,25,26,28,29,32);5-11,14-16,20H,4H2,1-3H3,(H,23,29)(H,24,25,27,30);1-4H,7H2,(H2,8,9,10)/t2*14-,15+,16-,20-;/m11./s1.

What are the key properties of (3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 1187.24 g/mol, XLogP of 2.58, 12 rotatable bonds, 8 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-[(3-sulfamoylphenyl)carbamoylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;3-aminobenzenesulfonamide;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 158361299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).