[(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C25H28ClN5O5 — CID 174010503

About [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 174010503) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 174010503
• Molecular Formula: C25H28ClN5O5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.18
• IUPAC Name: [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: CC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N3CC4(CCOCC4)c4ccccc43)nc(Cl)nc21
• InChI: InChI=1S/C25H28ClN5O5/c1-24(2)35-18-16(11-32)34-22(19(18)36-24)31-13-27-17-20(28-23(26)29-21(17)31)30-12-25(7-9-33-10-8-25)14-5-3-4-6-15(14)30/h3-6,13,16,18-19,22,32H,7-12H2,1-2H3/t16-,18?,19?,22-/m1/s1
• InChIKey: NMERNNPMOVBJJZ-PZNXAURZSA-N
• XLogP: 3.09
• TPSA: 103.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 174010503) is [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(N3CC4(CCOCC4)c4ccccc43)nc(Cl)nc21.

What is the InChIKey of [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is NMERNNPMOVBJJZ-PZNXAURZSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-24(2)35-18-16(11-32)34-22(19(18)36-24)31-13-27-17-20(28-23(26)29-21(17)31)30-12-25(7-9-33-10-8-25)14-5-3-4-6-15(14)30/h3-6,13,16,18-19,22,32H,7-12H2,1-2H3/t16-,18?,19?,22-/m1/s1.

What are the key properties of [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

[(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 513.98 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 174010503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).