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]methyl]-2-chloroquinoline-6-sulfonamide

C22H22ClN7O5S — CID 170392437

About 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]methyl]-2-chloroquinoline-6-sulfonamide

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]methyl]-2-chloroquinoline-6-sulfonamide (PubChem CID 170392437) has the molecular formula C22H22ClN7O5S and a molecular weight of 531.98 g/mol. Its IUPAC name is 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]methyl]-2-chloroquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 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]methyl]-2-chloroquinoline-6-sulfonamide
• PubChem CID: 170392437
• Molecular Formula: C22H22ClN7O5S
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.11
• IUPAC Name: 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]methyl]-2-chloroquinoline-6-sulfonamide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc3nc(Cl)ccc3c1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H22ClN7O5S/c1-22(2)34-17-14(8-28-36(31,32)12-4-5-13-11(7-12)3-6-15(23)29-13)33-21(18(17)35-22)30-10-27-16-19(24)25-9-26-20(16)30/h3-7,9-10,14,17-18,21,28H,8H2,1-2H3,(H2,24,25,26)/t14-,17-,18-,21-/m1/s1
• InChIKey: MYQBRHUBYGVGKZ-HAXDFEGKSA-N
• XLogP: 2.01
• TPSA: 156.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]methyl]-2-chloroquinoline-6-sulfonamide?

The IUPAC name of 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]methyl]-2-chloroquinoline-6-sulfonamide (CID 170392437) is 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]methyl]-2-chloroquinoline-6-sulfonamide.

What is the SMILES notation for 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]methyl]-2-chloroquinoline-6-sulfonamide?

The canonical SMILES for 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]methyl]-2-chloroquinoline-6-sulfonamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc3nc(Cl)ccc3c1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 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]methyl]-2-chloroquinoline-6-sulfonamide?

The InChIKey is MYQBRHUBYGVGKZ-HAXDFEGKSA-N. The full InChI is InChI=1S/C22H22ClN7O5S/c1-22(2)34-17-14(8-28-36(31,32)12-4-5-13-11(7-12)3-6-15(23)29-13)33-21(18(17)35-22)30-10-27-16-19(24)25-9-26-20(16)30/h3-7,9-10,14,17-18,21,28H,8H2,1-2H3,(H2,24,25,26)/t14-,17-,18-,21-/m1/s1.

What are the key properties of 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]methyl]-2-chloroquinoline-6-sulfonamide?

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]methyl]-2-chloroquinoline-6-sulfonamide has a molecular weight of 531.98 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]methyl]-2-chloroquinoline-6-sulfonamide is sourced from PubChem (CID 170392437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).