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

C36H40FN5O4 — CID 166943681

IUPAC9-[(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
SMILESC=CC/C=C(\C=C/CCOC[C@H]1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)c1ccccc1
InChIInChI=1S/C36H40FN5O4/c1-5-6-14-26(27-15-8-7-9-16-27)17-10-11-19-43-22-29-31-32(46-36(2,3)45-31)35(44-29)42-24-40-30-33(38-23-39-34(30)42)41(4)21-25-13-12-18-28(37)20-25/h5,7-10,12-18,20,23-24,29,31-32,35H,1,6,11,19,21-22H2,2-4H3/b17-10-,26-14+/t29-,31-,32-,35-/m1/s1
InChIKeySMUNMAIJLDYSOB-KXDJSHJXSA-N
MW625.75 g/mol
LogP6.64
Rot. Bonds13

About 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

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 (PubChem CID 166943681) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID166943681
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name9-[(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
SMILESC=CC/C=C(\C=C/CCOC[C@H]1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)c1ccccc1
InChIInChI=1S/C36H40FN5O4/c1-5-6-14-26(27-15-8-7-9-16-27)17-10-11-19-43-22-29-31-32(46-36(2,3)45-31)35(44-29)42-24-40-30-33(38-23-39-34(30)42)41(4)21-25-13-12-18-28(37)20-25/h5,7-10,12-18,20,23-24,29,31-32,35H,1,6,11,19,21-22H2,2-4H3/b17-10-,26-14+/t29-,31-,32-,35-/m1/s1
InChIKeySMUNMAIJLDYSOB-KXDJSHJXSA-N
XLogP6.64
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
[(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
(3S,4R,5R)-2-[(3E)-3-ethenyl-2-phenyl-2-thiophen-2-ylhexa-3,5-dienyl]-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 166943761
(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
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
CID 167077803
N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57043501
[(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
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC/C=C(\C=C/CCOC[C@H]1O[C@@H](n2cnc3c(N(C)Cc4cccc(F)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SMUNMAIJLDYSOB-KXDJSHJXSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-5-6-14-26(27-15-8-7-9-16-27)17-10-11-19-43-22-29-31-32(46-36(2,3)45-31)35(44-29)42-24-40-30-33(38-23-39-34(30)42)41(4)21-25-13-12-18-28(37)20-25/h5,7-10,12-18,20,23-24,29,31-32,35H,1,6,11,19,21-22H2,2-4H3/b17-10-,26-14+/t29-,31-,32-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.75 g/mol, XLogP of 6.64, 13 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-[[(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 is sourced from PubChem (CID 166943681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).