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

C20H21ClN6O7S — CID 25047763

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

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate (PubChem CID 25047763) has the molecular formula C20H21ClN6O7S and a molecular weight of 524.94 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
• PubChem CID: 25047763
• Molecular Formula: C20H21ClN6O7S
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.09
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccccc1Cl)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H21ClN6O7S/c1-20(2)33-14-12(7-31-35(29,30)26-18(28)10-5-3-4-6-11(10)21)32-19(15(14)34-20)27-9-25-13-16(22)23-8-24-17(13)27/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H,26,28)(H2,22,23,24)/t12-,14-,15-,19-/m1/s1
• InChIKey: NYIGZPRAGYEZSX-QEPJRFBGSA-N
• XLogP: 1.17
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	1.17
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-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate (CID 25047763) is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate.

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

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)NC(=O)c1ccccc1Cl)O[C@H]2n1cnc2c(N)ncnc21.

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

The InChIKey is NYIGZPRAGYEZSX-QEPJRFBGSA-N. The full InChI is InChI=1S/C20H21ClN6O7S/c1-20(2)33-14-12(7-31-35(29,30)26-18(28)10-5-3-4-6-11(10)21)32-19(15(14)34-20)27-9-25-13-16(22)23-8-24-17(13)27/h3-6,8-9,12,14-15,19H,7H2,1-2H3,(H,26,28)(H2,22,23,24)/t12-,14-,15-,19-/m1/s1.

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

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate has a molecular weight of 524.94 g/mol, XLogP of 1.17, 6 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-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate is sourced from PubChem (CID 25047763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).