9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C22H32N6O3 — CID 126703520

IUPAC9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESC=CC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C(C)C)C1
InChIInChI=1S/C22H32N6O3/c1-6-13-7-14(8-13)27(12(2)3)9-15-17-18(31-22(4,5)30-17)21(29-15)28-11-26-16-19(23)24-10-25-20(16)28/h6,10-15,17-18,21H,1,7-9H2,2-5H3,(H2,23,24,25)/t13?,14?,15-,17-,18-,21-/m1/s1
InChIKeyRBQFPICBUSLVSG-YYCZMQGOSA-N
MW428.54 g/mol
LogP2.50
Rot. Bonds6

About 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 126703520) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID126703520
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESC=CC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C(C)C)C1
InChIInChI=1S/C22H32N6O3/c1-6-13-7-14(8-13)27(12(2)3)9-15-17-18(31-22(4,5)30-17)21(29-15)28-11-26-16-19(23)24-10-25-20(16)28/h6,10-15,17-18,21H,1,7-9H2,2-5H3,(H2,23,24,25)/t13?,14?,15-,17-,18-,21-/m1/s1
InChIKeyRBQFPICBUSLVSG-YYCZMQGOSA-N
XLogP2.50
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine with MolForge

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Related Compounds

3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
ethyl 4-[3-[[(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-propan-2-ylamino]cyclobutyl]butanoate
CID 126703529
benzyl 3-[3-[[(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-propan-2-ylamino]cyclobutyl]propanoate
CID 67774489
9-[(3aR,4R,6R,6aR)-6-[[[3-[3-(6-tert-butyl-1H-benzimidazol-2-yl)propyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 130211268
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67963240
N'-[[(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'-ethylethane-1,2-diamine
CID 67989170
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
N'-[[(3aR,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,N'-dimethylethane-1,2-diamine
CID 67989120
5-[[(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-propan-2-ylamino]-5-oxopentanoic acid
CID 67975495
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 126703520) is 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is C=CC1CC(N(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C(C)C)C1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is RBQFPICBUSLVSG-YYCZMQGOSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-6-13-7-14(8-13)27(12(2)3)9-15-17-18(31-22(4,5)30-17)21(29-15)28-11-26-16-19(23)24-10-25-20(16)28/h6,10-15,17-18,21H,1,7-9H2,2-5H3,(H2,23,24,25)/t13?,14?,15-,17-,18-,21-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 428.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 126703520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).