9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine

C14H17N5O2 — CID 67400704

IUPAC9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
SMILESCC1=C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H17N5O2/c1-7-4-8(11-10(7)20-14(2,3)21-11)19-6-18-9-12(15)16-5-17-13(9)19/h4-6,8,10-11H,1-3H3,(H2,15,16,17)/t8-,10-,11+/m1/s1
InChIKeyDRSWBVGYUVBEPM-IEBDPFPHSA-N
MW287.32 g/mol
LogP1.43
Rot. Bonds1

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

9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine (PubChem CID 67400704) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
PubChem CID67400704
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
SMILESCC1=C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H17N5O2/c1-7-4-8(11-10(7)20-14(2,3)21-11)19-6-18-9-12(15)16-5-17-13(9)19/h4-6,8,10-11H,1-3H3,(H2,15,16,17)/t8-,10-,11+/m1/s1
InChIKeyDRSWBVGYUVBEPM-IEBDPFPHSA-N
XLogP1.43
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
CID 102427607
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10402711
[(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
(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
9-[(6R,6aS)-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
CID 167591593
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
(3aS,4R,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 1277507
(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
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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine (CID 67400704) is 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine is CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine?
The InChIKey is DRSWBVGYUVBEPM-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-7-4-8(11-10(7)20-14(2,3)21-11)19-6-18-9-12(15)16-5-17-13(9)19/h4-6,8,10-11H,1-3H3,(H2,15,16,17)/t8-,10-,11+/m1/s1.
What are the key properties of 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine?
9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine has a molecular weight of 287.32 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine is sourced from PubChem (CID 67400704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).