benzyl N-[[(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]methylsulfamoyl]carbamate

C21H25N7O7S — CID 18665945

About benzyl N-[[(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]methylsulfamoyl]carbamate

benzyl N-[[(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]methylsulfamoyl]carbamate (PubChem CID 18665945) has the molecular formula C21H25N7O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is benzyl N-[[(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]methylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(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]methylsulfamoyl]carbamate
• PubChem CID: 18665945
• Molecular Formula: C21H25N7O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.15
• IUPAC Name: benzyl N-[[(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]methylsulfamoyl]carbamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)NC(=O)OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H25N7O7S/c1-21(2)34-15-13(8-26-36(30,31)27-20(29)32-9-12-6-4-3-5-7-12)33-19(16(15)35-21)28-11-25-14-17(22)23-10-24-18(14)28/h3-7,10-11,13,15-16,19,26H,8-9H2,1-2H3,(H,27,29)(H2,22,23,24)/t13-,15-,16-,19-/m1/s1
• InChIKey: GHIKPBPKIZZNAM-NVQRDWNXSA-N
• XLogP: 0.59
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(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]methylsulfamoyl]carbamate?

The IUPAC name of benzyl N-[[(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]methylsulfamoyl]carbamate (CID 18665945) is benzyl N-[[(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]methylsulfamoyl]carbamate.

What is the SMILES notation for benzyl N-[[(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]methylsulfamoyl]carbamate?

The canonical SMILES for benzyl N-[[(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]methylsulfamoyl]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)NC(=O)OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of benzyl N-[[(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]methylsulfamoyl]carbamate?

The InChIKey is GHIKPBPKIZZNAM-NVQRDWNXSA-N. The full InChI is InChI=1S/C21H25N7O7S/c1-21(2)34-15-13(8-26-36(30,31)27-20(29)32-9-12-6-4-3-5-7-12)33-19(16(15)35-21)28-11-25-14-17(22)23-10-24-18(14)28/h3-7,10-11,13,15-16,19,26H,8-9H2,1-2H3,(H,27,29)(H2,22,23,24)/t13-,15-,16-,19-/m1/s1.

What are the key properties of benzyl N-[[(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]methylsulfamoyl]carbamate?

benzyl N-[[(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]methylsulfamoyl]carbamate has a molecular weight of 519.54 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(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]methylsulfamoyl]carbamate is sourced from PubChem (CID 18665945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).