[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

C19H22N6O8S2 — CID 87293259

About [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate

[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (PubChem CID 87293259) has the molecular formula C19H22N6O8S2 and a molecular weight of 526.55 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
• PubChem CID: 87293259
• Molecular Formula: C19H22N6O8S2
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.09
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NS(=O)(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C19H22N6O8S2/c1-19(2)32-14-12(8-30-35(20,28)29)31-18(15(14)33-19)25-10-23-13-16(21-9-22-17(13)25)24-34(26,27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,20,28,29)(H,21,22,24)/t12-,14-,15-,18-/m1/s1
• InChIKey: FYZZDQBQVKLFOY-SCFUHWHPSA-N
• XLogP: 0.26
• TPSA: 186.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate (CID 87293259) is [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(N)(=O)=O)O[C@H]2n1cnc2c(NS(=O)(=O)c3ccccc3)ncnc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?

The InChIKey is FYZZDQBQVKLFOY-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H22N6O8S2/c1-19(2)32-14-12(8-30-35(20,28)29)31-18(15(14)33-19)25-10-23-13-16(21-9-22-17(13)25)24-34(26,27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,20,28,29)(H,21,22,24)/t12-,14-,15-,18-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate?

[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate has a molecular weight of 526.55 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate is sourced from PubChem (CID 87293259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).