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

C16H21Cl2N4O4P — CID 157489680

IUPAC[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](CCP(C)(C)=O)[C@H]1C
InChIInChI=1S/C16H21Cl2N4O4P/c1-8-11(5-6-27(3,4)24)26-15(12(8)25-9(2)23)22-14-10(7-19-22)13(17)20-16(18)21-14/h7-8,11-12,15H,5-6H2,1-4H3/t8-,11-,12?,15-/m1/s1
InChIKeyFVTPKZBEDOZGIE-RWIYKWMLSA-N
MW435.25 g/mol
LogP3.61
Rot. Bonds5

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

[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate (PubChem CID 157489680) has the molecular formula C16H21Cl2N4O4P and a molecular weight of 435.25 g/mol. Its IUPAC name is [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate
PubChem CID157489680
Molecular FormulaC16H21Cl2N4O4P
Molecular Weight435.25 g/mol
Exact Mass434.07
IUPAC Name[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)OC1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](CCP(C)(C)=O)[C@H]1C
InChIInChI=1S/C16H21Cl2N4O4P/c1-8-11(5-6-27(3,4)24)26-15(12(8)25-9(2)23)22-14-10(7-19-22)13(17)20-16(18)21-14/h7-8,11-12,15H,5-6H2,1-4H3/t8-,11-,12?,15-/m1/s1
InChIKeyFVTPKZBEDOZGIE-RWIYKWMLSA-N
XLogP3.61
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate
CID 167581193
[(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
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
CID 146434906
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate (CID 157489680) is [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate is CC(=O)OC1[C@H](n2ncc3c(Cl)nc(Cl)nc32)O[C@H](CCP(C)(C)=O)[C@H]1C.
What is the InChIKey of [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate?
The InChIKey is FVTPKZBEDOZGIE-RWIYKWMLSA-N. The full InChI is InChI=1S/C16H21Cl2N4O4P/c1-8-11(5-6-27(3,4)24)26-15(12(8)25-9(2)23)22-14-10(7-19-22)13(17)20-16(18)21-14/h7-8,11-12,15H,5-6H2,1-4H3/t8-,11-,12?,15-/m1/s1.
What are the key properties of [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate?
[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate has a molecular weight of 435.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 157489680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).