6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine

C14H14ClIN4O2 — CID 44596478

IUPAC6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(Cl)nc(I)nc43)[C@@H]2O1
InChIInChI=1S/C14H14ClIN4O2/c1-14(2)21-9-6-3-5(6)8(10(9)22-14)20-4-17-7-11(15)18-13(16)19-12(7)20/h4-6,8-10H,3H2,1-2H3/t5-,6+,8+,9+,10-/m0/s1
InChIKeyGBAUTLZCVIMNEI-LUTUWXHWSA-N
MW432.65 g/mol
LogP2.80
Rot. Bonds1

About 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine

6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine (PubChem CID 44596478) has the molecular formula C14H14ClIN4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
PubChem CID44596478
Molecular FormulaC14H14ClIN4O2
Molecular Weight432.65 g/mol
Exact Mass431.99
IUPAC Name6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
SMILESCC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(Cl)nc(I)nc43)[C@@H]2O1
InChIInChI=1S/C14H14ClIN4O2/c1-14(2)21-9-6-3-5(6)8(10(9)22-14)20-4-17-7-11(15)18-13(16)19-12(7)20/h4-6,8-10H,3H2,1-2H3/t5-,6+,8+,9+,10-/m0/s1
InChIKeyGBAUTLZCVIMNEI-LUTUWXHWSA-N
XLogP2.80
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine with MolForge

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Related Compounds

5-chloro-N-(2,2-difluoroethyl)-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-fluoroimidazo[4,5-b]pyridin-7-amine
CID 162735395
2-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-(2-fluoroethyl)purin-6-amine
CID 162735379
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-7-(ethylamino)imidazo[4,5-b]pyridine-6-carbonitrile
CID 162735373
2-chloro-N-[(1S)-1-cyclopropylpropyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676777
2-chloro-N-[(1R)-1,2-dicyclopropylethyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676943
5-chloro-N-[(2,5-dichlorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]imidazo[4,5-b]pyridin-7-amine
CID 162735353
5-chloro-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-[(6-methoxy-2-pyridinyl)methyl]imidazo[4,5-b]pyridin-7-amine
CID 162735342
9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
CID 87510622
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
N-[(2,5-difluorophenyl)methyl]-3-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-5-methylimidazo[4,5-b]pyridin-7-amine
CID 162735467
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine?
The IUPAC name of 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine (CID 44596478) is 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine.
What is the SMILES notation for 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine?
The canonical SMILES for 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine is CC1(C)O[C@@H]2[C@@H]3C[C@@H]3[C@@H](n3cnc4c(Cl)nc(I)nc43)[C@@H]2O1.
What is the InChIKey of 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine?
The InChIKey is GBAUTLZCVIMNEI-LUTUWXHWSA-N. The full InChI is InChI=1S/C14H14ClIN4O2/c1-14(2)21-9-6-3-5(6)8(10(9)22-14)20-4-17-7-11(15)18-13(16)19-12(7)20/h4-6,8-10H,3H2,1-2H3/t5-,6+,8+,9+,10-/m0/s1.
What are the key properties of 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine?
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine has a molecular weight of 432.65 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine is sourced from PubChem (CID 44596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).