(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol

C14H17ClN4O3 — CID 11416097

IUPAC(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C)(n1cnc3c(Cl)ncnc31)C[C@@H]2O
InChIInChI=1S/C14H17ClN4O3/c1-13(2)21-9-7(20)4-14(3,10(9)22-13)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,20H,4H2,1-3H3/t7-,9+,10+,14+/m0/s1
InChIKeyLJULJRHZGBVVBB-MWMDWWONSA-N
MW324.77 g/mol
LogP1.48
Rot. Bonds1

About (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol

(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol (PubChem CID 11416097) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
PubChem CID11416097
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C)(n1cnc3c(Cl)ncnc31)C[C@@H]2O
InChIInChI=1S/C14H17ClN4O3/c1-13(2)21-9-7(20)4-14(3,10(9)22-13)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,20H,4H2,1-3H3/t7-,9+,10+,14+/m0/s1
InChIKeyLJULJRHZGBVVBB-MWMDWWONSA-N
XLogP1.48
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol with MolForge

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Related Compounds

6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine
CID 10550395
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
[(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
(4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonitrile
CID 118603276
9-[(3aR,4S,6aR)-6-(aminomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 139546886
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,6aR)-4-(6-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 126969976
[(1S,4R)-4-(6-chloropurin-9-yl)-4-methylcyclopent-2-en-1-yl] benzoate
CID 11233552
(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol
CID 23244897
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
[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
CID 174726573

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol (CID 11416097) is (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol is CC1(C)O[C@H]2[C@@H](O1)[C@](C)(n1cnc3c(Cl)ncnc31)C[C@@H]2O.
What is the InChIKey of (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol?
The InChIKey is LJULJRHZGBVVBB-MWMDWWONSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-13(2)21-9-7(20)4-14(3,10(9)22-13)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,20H,4H2,1-3H3/t7-,9+,10+,14+/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol?
(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol has a molecular weight of 324.77 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 11416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).