[(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

C29H33FN6O5 — CID 166943945

IUPAC[(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
SMILESCN(CC1=CC(F)=CCC=C1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(O)Nc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H33FN6O5/c1-29(2)40-23-21(15-38-28(37)34-20-11-5-4-6-12-20)39-27(24(23)41-29)36-17-33-22-25(31-16-32-26(22)36)35(3)14-18-9-7-8-10-19(30)13-18/h4-7,9-13,16-17,21,23-24,27-28,34,37H,8,14-15H2,1-3H3/t21-,23-,24-,27-,28?/m1/s1
InChIKeyRSAKESKORRYJOQ-YVNNPSHVSA-N
MW564.62 g/mol
LogP3.82
Rot. Bonds9

About [(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

[(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 (PubChem CID 166943945) has the molecular formula C29H33FN6O5 and a molecular weight of 564.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166943945
Molecular FormulaC29H33FN6O5
Molecular Weight564.62 g/mol
Exact Mass564.25
IUPAC Name[(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
SMILESCN(CC1=CC(F)=CCC=C1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(O)Nc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H33FN6O5/c1-29(2)40-23-21(15-38-28(37)34-20-11-5-4-6-12-20)39-27(24(23)41-29)36-17-33-22-25(31-16-32-26(22)36)35(3)14-18-9-7-8-10-19(30)13-18/h4-7,9-13,16-17,21,23-24,27-28,34,37H,8,14-15H2,1-3H3/t21-,23-,24-,27-,28?/m1/s1
InChIKeyRSAKESKORRYJOQ-YVNNPSHVSA-N
XLogP3.82
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 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
[(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
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
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793
N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57189655
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
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
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
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
CID 160633762
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
[(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 N-[(E)-benzylideneamino]carbamate
CID 10527663

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(CC1=CC(F)=CCC=C1)c1ncnc2c1ncn2[C@@H]1O[C@H](COC(O)Nc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(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?
The InChIKey is RSAKESKORRYJOQ-YVNNPSHVSA-N. The full InChI is InChI=1S/C29H33FN6O5/c1-29(2)40-23-21(15-38-28(37)34-20-11-5-4-6-12-20)39-27(24(23)41-29)36-17-33-22-25(31-16-32-26(22)36)35(3)14-18-9-7-8-10-19(30)13-18/h4-7,9-13,16-17,21,23-24,27-28,34,37H,8,14-15H2,1-3H3/t21-,23-,24-,27-,28?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 564.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166943945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).