[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate

C17H23Cl2N4O5P — CID 167581193

IUPAC[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H](COCCP(C)(C)=O)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C17H23Cl2N4O5P/c1-9-12(8-26-5-6-29(3,4)25)28-16(13(9)27-10(2)24)23-15-11(7-20-23)14(18)21-17(19)22-15/h7,9,12-13,16H,5-6,8H2,1-4H3/t9-,12-,13-,16-/m1/s1
InChIKeyHHZMIAWGRQZWIQ-RVXWVPLUSA-N
MW465.27 g/mol
LogP3.24
Rot. Bonds7

About [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate (PubChem CID 167581193) has the molecular formula C17H23Cl2N4O5P and a molecular weight of 465.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate
PubChem CID167581193
Molecular FormulaC17H23Cl2N4O5P
Molecular Weight465.27 g/mol
Exact Mass464.08
IUPAC Name[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H](COCCP(C)(C)=O)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C17H23Cl2N4O5P/c1-9-12(8-26-5-6-29(3,4)25)28-16(13(9)27-10(2)24)23-15-11(7-20-23)14(18)21-17(19)22-15/h7,9,12-13,16H,5-6,8H2,1-4H3/t9-,12-,13-,16-/m1/s1
InChIKeyHHZMIAWGRQZWIQ-RVXWVPLUSA-N
XLogP3.24
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate 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

[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate
CID 157489680
[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160607707
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
CID 167176075
[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 157189272
[(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid
CID 167576108
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 170719359
[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
CID 146434906
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid
CID 175980394
[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 161188518

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate (CID 167581193) is [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@@H](COCCP(C)(C)=O)O[C@H]1n1ncc2c(Cl)nc(Cl)nc21.
What is the InChIKey of [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate?
The InChIKey is HHZMIAWGRQZWIQ-RVXWVPLUSA-N. The full InChI is InChI=1S/C17H23Cl2N4O5P/c1-9-12(8-26-5-6-29(3,4)25)28-16(13(9)27-10(2)24)23-15-11(7-20-23)14(18)21-17(19)22-15/h7,9,12-13,16H,5-6,8H2,1-4H3/t9-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate has a molecular weight of 465.27 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 167581193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).