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

C19H25Cl2N4O5P — CID 45379362

IUPAC2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
SMILESCCOP(=O)(C[C@@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12)OCC
InChIInChI=1S/C19H25Cl2N4O5P/c1-5-27-31(26,28-6-2)8-19-7-10(19)12(13-14(19)30-18(3,4)29-13)25-9-22-11-15(20)23-17(21)24-16(11)25/h9-10,12-14H,5-8H2,1-4H3/t10-,12-,13+,14+,19+/m1/s1
InChIKeyFRQQXFOENHRMJH-SETQXRGISA-N
MW491.31 g/mol
LogP4.48
Rot. Bonds7

About 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

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 (PubChem CID 45379362) has the molecular formula C19H25Cl2N4O5P and a molecular weight of 491.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
PubChem CID45379362
Molecular FormulaC19H25Cl2N4O5P
Molecular Weight491.31 g/mol
Exact Mass490.09
IUPAC Name2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
SMILESCCOP(=O)(C[C@@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12)OCC
InChIInChI=1S/C19H25Cl2N4O5P/c1-5-27-31(26,28-6-2)8-19-7-10(19)12(13-14(19)30-18(3,4)29-13)25-9-22-11-15(20)23-17(21)24-16(11)25/h9-10,12-14H,5-8H2,1-4H3/t10-,12-,13+,14+,19+/m1/s1
InChIKeyFRQQXFOENHRMJH-SETQXRGISA-N
XLogP4.48
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
(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
[(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
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
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,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 121403225
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
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
[(3aR,4S,5S,6R,6aS)-6-(6-amino-2-chloropurin-9-yl)-4-ethyl-2,2,5-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl-ethoxy-oxophosphanium
CID 131967818
(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
CID 167621113
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 88568703
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(C[C@@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12)OCC.
What is the InChIKey of 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?
The InChIKey is FRQQXFOENHRMJH-SETQXRGISA-N. The full InChI is InChI=1S/C19H25Cl2N4O5P/c1-5-27-31(26,28-6-2)8-19-7-10(19)12(13-14(19)30-18(3,4)29-13)25-9-22-11-15(20)23-17(21)24-16(11)25/h9-10,12-14H,5-8H2,1-4H3/t10-,12-,13+,14+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.31 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45379362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).