9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine

C34H34FN5O4 — CID 155138688

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(-c3ccccc3)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C34H34FN5O4/c1-34(2)43-29-27(19-41-18-22-12-14-25(15-13-22)24-9-5-4-6-10-24)42-33(30(29)44-34)40-21-38-28-31(36-20-37-32(28)40)39(3)17-23-8-7-11-26(35)16-23/h4-16,20-21,27,29-30,33H,17-19H2,1-3H3/t27-,29-,30-,33-/m1/s1
InChIKeyQWHFIDXPSWLNKQ-JHZZHVAFSA-N
MW595.68 g/mol
LogP5.90
Rot. Bonds9

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine (PubChem CID 155138688) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
PubChem CID155138688
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(-c3ccccc3)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C34H34FN5O4/c1-34(2)43-29-27(19-41-18-22-12-14-25(15-13-22)24-9-5-4-6-10-24)42-33(30(29)44-34)40-21-38-28-31(36-20-37-32(28)40)39(3)17-23-8-7-11-26(35)16-23/h4-16,20-21,27,29-30,33H,17-19H2,1-3H3/t27-,29-,30-,33-/m1/s1
InChIKeyQWHFIDXPSWLNKQ-JHZZHVAFSA-N
XLogP5.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(3Z,5E)-5-phenylnona-3,5,8-trienoxy]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 166943681
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
CID 167077803
(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
CID 155138470
(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 155128321
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
[(3aR,4R,6R,6aR)-4-[6-[(3-fluorocyclohepta-1,3,6-trien-1-yl)methyl-methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-anilinomethanol
CID 166943945
1-[(3aR,4R,6R,6aR)-6-[(1-bromonaphthalen-2-yl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-8H-imidazo[4,5-e][1,3]diazepin-4-amine
CID 166943921
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
[2,2-dimethyl-4-[6-(2-phenylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 154713285
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine (CID 155138688) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(-c3ccccc3)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine?
The InChIKey is QWHFIDXPSWLNKQ-JHZZHVAFSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-34(2)43-29-27(19-41-18-22-12-14-25(15-13-22)24-9-5-4-6-10-24)42-33(30(29)44-34)40-21-38-28-31(36-20-37-32(28)40)39(3)17-23-8-7-11-26(35)16-23/h4-16,20-21,27,29-30,33H,17-19H2,1-3H3/t27-,29-,30-,33-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine has a molecular weight of 595.68 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine is sourced from PubChem (CID 155138688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).