(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane

C51H65Cl3N16O14S2 — CID 162041374

About (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane (PubChem CID 162041374) has the molecular formula C51H65Cl3N16O14S2 and a molecular weight of 1296.67 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane.

Molecular Properties

• Compound Name: (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane
• PubChem CID: 162041374
• Molecular Formula: C51H65Cl3N16O14S2
• Molecular Weight: 1296.67 g/mol
• Exact Mass: 1294.34
• IUPAC Name: (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane
• SMILES: C.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.O=C=Nc1ccc(S(=O)(=O)NCCCl)cc1
• InChI: InChI=1S/C26H32Cl2N8O7S.C15H20N6O4.C9H9ClN2O3S.CH4/c1-4-29-23(37)19-18-20(43-26(2,3)42-18)24(41-19)36-14-32-17-21(30-13-31-22(17)36)34-25(38)33-15-5-7-16(8-6-15)44(39,40)35(11-9-27)12-10-28;1-4-17-13(22)9-8-10(25-15(2,3)24-8)14(23-9)21-6-20-7-11(16)18-5-19-12(7)21;10-5-6-12-16(14,15)9-3-1-8(2-4-9)11-7-13;/h5-8,13-14,18-20,24H,4,9-12H2,1-3H3,(H,29,37)(H2,30,31,33,34,38);5-6,8-10,14H,4H2,1-3H3,(H,17,22)(H2,16,18,19);1-4,12H,5-6H2;1H4/t18-,19+,20-,24-;8-,9+,10-,14-;;/m11../s1
• InChIKey: YXHZWWOMKLHMNW-OCYNDSJNSA-N
• XLogP: 4.26
• TPSA: 380.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane?

The IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane (CID 162041374) is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane.

What is the SMILES notation for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane?

The canonical SMILES for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane is C.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.O=C=Nc1ccc(S(=O)(=O)NCCCl)cc1.

What is the InChIKey of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane?

The InChIKey is YXHZWWOMKLHMNW-OCYNDSJNSA-N. The full InChI is InChI=1S/C26H32Cl2N8O7S.C15H20N6O4.C9H9ClN2O3S.CH4/c1-4-29-23(37)19-18-20(43-26(2,3)42-18)24(41-19)36-14-32-17-21(30-13-31-22(17)36)34-25(38)33-15-5-7-16(8-6-15)44(39,40)35(11-9-27)12-10-28;1-4-17-13(22)9-8-10(25-15(2,3)24-8)14(23-9)21-6-20-7-11(16)18-5-19-12(7)21;10-5-6-12-16(14,15)9-3-1-8(2-4-9)11-7-13;/h5-8,13-14,18-20,24H,4,9-12H2,1-3H3,(H,29,37)(H2,30,31,33,34,38);5-6,8-10,14H,4H2,1-3H3,(H,17,22)(H2,16,18,19);1-4,12H,5-6H2;1H4/t18-,19+,20-,24-;8-,9+,10-,14-;;/m11../s1.

What are the key properties of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane?

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane has a molecular weight of 1296.67 g/mol, XLogP of 4.26, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;(3aR,4R,6S,6aS)-4-[6-[[4-[bis(2-chloroethyl)sulfamoyl]phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide;N-(2-chloroethyl)-4-isocyanatobenzenesulfonamide;methane is sourced from PubChem (CID 162041374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).