9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine

C16H24N6O2 — CID 170394659

IUPAC9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
SMILESCCNC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24N6O2/c1-4-18-6-9-5-10(13-12(9)23-16(2,3)24-13)22-8-21-11-14(17)19-7-20-15(11)22/h7-10,12-13,18H,4-6H2,1-3H3,(H2,17,19,20)/t9-,10-,12+,13-/m1/s1
InChIKeyVEFHVOWGONBTOO-VCDKRKBESA-N
MW332.41 g/mol
LogP1.10
Rot. Bonds4

About 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 170394659) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID170394659
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
SMILESCCNC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24N6O2/c1-4-18-6-9-5-10(13-12(9)23-16(2,3)24-13)22-8-21-11-14(17)19-7-20-15(11)22/h7-10,12-13,18H,4-6H2,1-3H3,(H2,17,19,20)/t9-,10-,12+,13-/m1/s1
InChIKeyVEFHVOWGONBTOO-VCDKRKBESA-N
XLogP1.10
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine with MolForge

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Related Compounds

9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine
CID 123537196
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-(iodomethyl)purine
CID 89391028
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
(3aR,4S,6R,6aS)-6-(6-ethoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10615648
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 67812900
9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 67400704
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbothioamide
CID 10642534
[(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
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine (CID 170394659) is 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine is CCNC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is VEFHVOWGONBTOO-VCDKRKBESA-N. The full InChI is InChI=1S/C16H24N6O2/c1-4-18-6-9-5-10(13-12(9)23-16(2,3)24-13)22-8-21-11-14(17)19-7-20-15(11)22/h7-10,12-13,18H,4-6H2,1-3H3,(H2,17,19,20)/t9-,10-,12+,13-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 332.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aS)-6-(ethylaminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 170394659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).