(E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide

C42H49N11O13S2 — CID 162214974

About (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide

(E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide (PubChem CID 162214974) has the molecular formula C42H49N11O13S2 and a molecular weight of 980.05 g/mol. Its IUPAC name is (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
• PubChem CID: 162214974
• Molecular Formula: C42H49N11O13S2
• Molecular Weight: 980.05 g/mol
• Exact Mass: 979.30
• IUPAC Name: (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
• SMILES: COCOc1ccccc1/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(C)(C)O[C@H]21.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/c2ccccc2O)[C@H](O)C1O
• InChI: InChI=1S/C23H28N6O7S.C19H21N5O6S/c1-23(2)35-18-16(10-28-37(30,31)9-8-14-6-4-5-7-15(14)33-13-32-3)34-22(19(18)36-23)29-12-27-17-20(24)25-11-26-21(17)29;20-12-5-7-21-18-15(12)22-10-24(18)19-17(27)16(26)14(30-19)9-23-31(28,29)8-6-11-3-1-2-4-13(11)25/h4-9,11-12,16,18-19,22,28H,10,13H2,1-3H3,(H2,24,25,26);1-8,10,14,16-17,19,23,25-27H,9H2,(H2,20,21)/b9-8+;8-6+/t16-,18+,19?,22-;14-,16+,17?,19-/m11/s1
• InChIKey: ZTILRZBHWMBWGJ-DGHYGHDZSA-N
• XLogP: 1.33
• TPSA: 334.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.05
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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 (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?

The IUPAC name of (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide (CID 162214974) is (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide.

What is the SMILES notation for (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?

The canonical SMILES for (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide is COCOc1ccccc1/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C2OC(C)(C)O[C@H]21.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/C=C/c2ccccc2O)[C@H](O)C1O.

What is the InChIKey of (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?

The InChIKey is ZTILRZBHWMBWGJ-DGHYGHDZSA-N. The full InChI is InChI=1S/C23H28N6O7S.C19H21N5O6S/c1-23(2)35-18-16(10-28-37(30,31)9-8-14-6-4-5-7-15(14)33-13-32-3)34-22(19(18)36-23)29-12-27-17-20(24)25-11-26-21(17)29;20-12-5-7-21-18-15(12)22-10-24(18)19-17(27)16(26)14(30-19)9-23-31(28,29)8-6-11-3-1-2-4-13(11)25/h4-9,11-12,16,18-19,22,28H,10,13H2,1-3H3,(H2,24,25,26);1-8,10,14,16-17,19,23,25-27H,9H2,(H2,20,21)/b9-8+;8-6+/t16-,18+,19?,22-;14-,16+,17?,19-/m11/s1.

What are the key properties of (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?

(E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide has a molecular weight of 980.05 g/mol, XLogP of 1.33, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide is sourced from PubChem (CID 162214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).