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

C24H26ClN5O4 — CID 169057819

IUPAC[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](n3cnc4c(N5CC6(CCC6)c6ccccc65)nc(Cl)nc43)[C@H]2O1
InChIInChI=1S/C24H26ClN5O4/c1-23(2)33-17-15(10-31)32-21(18(17)34-23)30-12-26-16-19(27-22(25)28-20(16)30)29-11-24(8-5-9-24)13-6-3-4-7-14(13)29/h3-4,6-7,12,15,17-18,21,31H,5,8-11H2,1-2H3/t15-,17?,18+,21-/m1/s1
InChIKeyPEZTVQGZJKVGRJ-IPZUKPMBSA-N
MW483.96 g/mol
LogP3.46
Rot. Bonds3

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

[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 169057819) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID169057819
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Name[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2[C@@H](CO)O[C@@H](n3cnc4c(N5CC6(CCC6)c6ccccc65)nc(Cl)nc43)[C@H]2O1
InChIInChI=1S/C24H26ClN5O4/c1-23(2)33-17-15(10-31)32-21(18(17)34-23)30-12-26-16-19(27-22(25)28-20(16)30)29-11-24(8-5-9-24)13-6-3-4-7-14(13)29/h3-4,6-7,12,15,17-18,21,31H,5,8-11H2,1-2H3/t15-,17?,18+,21-/m1/s1
InChIKeyPEZTVQGZJKVGRJ-IPZUKPMBSA-N
XLogP3.46
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(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
(2R,3R,4S,5R)-2-[2-chloro-6-(6-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 169057765
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756
[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057814
[[5-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167091930
[[(2R,4S,5R)-5-(2-chloro-6-spiro[2H-indole-3,1'-cyclopentane]-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057766
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-chloro-6-(5-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 169057909
[[(2R,3R,5R)-5-[2-chloro-6-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057681
[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
CID 162195641
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
[[(2R,4S,5R)-5-[2-chloro-6-(7-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 169057882

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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 [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 169057819) is [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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 [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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 [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)OC2[C@@H](CO)O[C@@H](n3cnc4c(N5CC6(CCC6)c6ccccc65)nc(Cl)nc43)[C@H]2O1.
What is the InChIKey of [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is PEZTVQGZJKVGRJ-IPZUKPMBSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-23(2)33-17-15(10-31)32-21(18(17)34-23)30-12-26-16-19(27-22(25)28-20(16)30)29-11-24(8-5-9-24)13-6-3-4-7-14(13)29/h3-4,6-7,12,15,17-18,21,31H,5,8-11H2,1-2H3/t15-,17?,18+,21-/m1/s1.
What are the key properties of [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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 483.96 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-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 169057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).