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

C15H18N4O3 — CID 102427607

IUPAC9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
SMILESCOc1ncnc2c1ncn2[C@H]1C=C(C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H18N4O3/c1-8-5-9(12-11(8)21-15(2,3)22-12)19-7-18-10-13(19)16-6-17-14(10)20-4/h5-7,9,11-12H,1-4H3/t9-,11+,12-/m0/s1
InChIKeyCUKIDULLQKWNJK-WCQGTBRESA-N
MW302.33 g/mol
LogP1.86
Rot. Bonds2

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

9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine (PubChem CID 102427607) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine.

Molecular Properties

Compound Name9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
PubChem CID102427607
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
SMILESCOc1ncnc2c1ncn2[C@H]1C=C(C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H18N4O3/c1-8-5-9(12-11(8)21-15(2,3)22-12)19-7-18-10-13(19)16-6-17-14(10)20-4/h5-7,9,11-12H,1-4H3/t9-,11+,12-/m0/s1
InChIKeyCUKIDULLQKWNJK-WCQGTBRESA-N
XLogP1.86
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 67400704
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
9-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxypurine
CID 102427604
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
[(3aR,4S,6R,6aS)-6-(6-methoxypurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxymethyl-ethoxyphosphinic acid
CID 10717404
(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
9-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenylmethoxypurine
CID 101076383
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
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
(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10402711

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine?
The IUPAC name of 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine (CID 102427607) is 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine.
What is the SMILES notation for 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine?
The canonical SMILES for 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine is COc1ncnc2c1ncn2[C@H]1C=C(C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine?
The InChIKey is CUKIDULLQKWNJK-WCQGTBRESA-N. The full InChI is InChI=1S/C15H18N4O3/c1-8-5-9(12-11(8)21-15(2,3)22-12)19-7-18-10-13(19)16-6-17-14(10)20-4/h5-7,9,11-12H,1-4H3/t9-,11+,12-/m0/s1.
What are the key properties of 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine?
9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine has a molecular weight of 302.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine is sourced from PubChem (CID 102427607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).