(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

C15H20N4O4 — CID 10615648

IUPAC(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
SMILESCCOc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20N4O4/c1-4-21-14-10-13(16-6-17-14)19(7-18-10)8-5-9(20)12-11(8)22-15(2,3)23-12/h6-9,11-12,20H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyPYIDCKBKXJMSRP-LLHIFLOGSA-N
MW320.35 g/mol
LogP1.05
Rot. Bonds3

About (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

(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 (PubChem CID 10615648) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10615648
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(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
SMILESCCOc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H20N4O4/c1-4-21-14-10-13(16-6-17-14)19(7-18-10)8-5-9(20)12-11(8)22-15(2,3)23-12/h6-9,11-12,20H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyPYIDCKBKXJMSRP-LLHIFLOGSA-N
XLogP1.05
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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-[(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
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
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
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
(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71526429
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
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
9-[(3aR,6S,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methoxypurine
CID 102427607
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (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?
The InChIKey is PYIDCKBKXJMSRP-LLHIFLOGSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-4-21-14-10-13(16-6-17-14)19(7-18-10)8-5-9(20)12-11(8)22-15(2,3)23-12/h6-9,11-12,20H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).