(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

C15H14Cl2N4O4 — CID 140567418

IUPAC(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
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C(=O)O)[C@H]2O1
InChIInChI=1S/C15H14Cl2N4O4/c1-14(2)24-8-7(5-3-15(5,12(22)23)9(8)25-14)21-4-18-6-10(16)19-13(17)20-11(6)21/h4-5,7-9H,3H2,1-2H3,(H,22,23)/t5-,7-,8+,9+,15?/m1/s1
InChIKeyRFENISHITACJFL-BCMDRMQNSA-N
MW385.21 g/mol
LogP2.30
Rot. Bonds2

About (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

(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 (PubChem CID 140567418) has the molecular formula C15H14Cl2N4O4 and a molecular weight of 385.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140567418
Molecular FormulaC15H14Cl2N4O4
Molecular Weight385.21 g/mol
Exact Mass384.04
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C(=O)O)[C@H]2O1
InChIInChI=1S/C15H14Cl2N4O4/c1-14(2)24-8-7(5-3-15(5,12(22)23)9(8)25-14)21-4-18-6-10(16)19-13(17)20-11(6)21/h4-5,7-9H,3H2,1-2H3,(H,22,23)/t5-,7-,8+,9+,15?/m1/s1
InChIKeyRFENISHITACJFL-BCMDRMQNSA-N
XLogP2.30
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
CID 45379362
(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 146409688
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
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,2R,4S,5R,6S)-5-(6-amino-2-chloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]-dideuteriomethanol
CID 71563129
(1R,2S,4S,5R,6S)-5-[5-chloro-7-(cyclobutylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 162735466
1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)
CID 160751434
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076
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
(1R,2S,5S,7S)-6-[5-chloro-7-(cyclopropylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,9,9-trimethyl-8,10-dioxatricyclo[5.3.0.02,5]decane-2-carboxamide
CID 163651520
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]3CC3(C(=O)O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is RFENISHITACJFL-BCMDRMQNSA-N. The full InChI is InChI=1S/C15H14Cl2N4O4/c1-14(2)24-8-7(5-3-15(5,12(22)23)9(8)25-14)21-4-18-6-10(16)19-13(17)20-11(6)21/h4-5,7-9H,3H2,1-2H3,(H,22,23)/t5-,7-,8+,9+,15?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140567418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).