9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C17H16ClN5O3 — CID 71216716

IUPAC9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1CO[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C17H16ClN5O3/c1-17-11(25-15(26-17)9-2-4-10(18)5-3-9)6-24-16(17)23-8-22-12-13(19)20-7-21-14(12)23/h2-5,7-8,11,15-16H,6H2,1H3,(H2,19,20,21)/t11-,15?,16-,17-/m1/s1
InChIKeyCPXNIVJRHFHREE-WXOYHSRTSA-N
MW373.80 g/mol
LogP2.46
Rot. Bonds2

About 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 71216716) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID71216716
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1CO[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C17H16ClN5O3/c1-17-11(25-15(26-17)9-2-4-10(18)5-3-9)6-24-16(17)23-8-22-12-13(19)20-7-21-14(12)23/h2-5,7-8,11,15-16H,6H2,1H3,(H2,19,20,21)/t11-,15?,16-,17-/m1/s1
InChIKeyCPXNIVJRHFHREE-WXOYHSRTSA-N
XLogP2.46
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-methyl-2-(4-methylphenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-ethyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 159780449
(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol
CID 143411593
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 160863617
9-[(2R,4aR,8S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]purin-6-amine
CID 10713051
9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 10690980
9-[(4aS,7R,8aR)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-amine
CID 102516834
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 16756967
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
[(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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 71216716) is 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine is C[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1CO[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is CPXNIVJRHFHREE-WXOYHSRTSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-17-11(25-15(26-17)9-2-4-10(18)5-3-9)6-24-16(17)23-8-22-12-13(19)20-7-21-14(12)23/h2-5,7-8,11,15-16H,6H2,1H3,(H2,19,20,21)/t11-,15?,16-,17-/m1/s1.
What are the key properties of 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 373.80 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6aR)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 71216716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).