methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate

C21H26ClN5O7 — CID 176955245

IUPACmethyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H26ClN5O7/c1-11(28)32-10-16-15(33-12(2)29)8-17(34-16)27-19-13(9-23-27)18(24-21(22)25-19)26-7-5-4-6-14(26)20(30)31-3/h9,14-17H,4-8,10H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyWORCJHBDOJKOSG-YYIAUSFCSA-N
MW495.92 g/mol
LogP1.79
Rot. Bonds6

About methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate

methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate (PubChem CID 176955245) has the molecular formula C21H26ClN5O7 and a molecular weight of 495.92 g/mol. Its IUPAC name is methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate
PubChem CID176955245
Molecular FormulaC21H26ClN5O7
Molecular Weight495.92 g/mol
Exact Mass495.15
IUPAC Namemethyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H26ClN5O7/c1-11(28)32-10-16-15(33-12(2)29)8-17(34-16)27-19-13(9-23-27)18(24-21(22)25-19)26-7-5-4-6-14(26)20(30)31-3/h9,14-17H,4-8,10H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyWORCJHBDOJKOSG-YYIAUSFCSA-N
XLogP1.79
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(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
[(2R,3S,5R)-3-acetyloxy-5-(2,4,5-trioxoimidazolidin-1-yl)oxolan-2-yl]methyl acetate
CID 101013589
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(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
methyl 1-(3-chloro-2-pyridinyl)piperidine-2-carboxylate
CID 115538344
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(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,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate (CID 176955245) is methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate?
The InChIKey is WORCJHBDOJKOSG-YYIAUSFCSA-N. The full InChI is InChI=1S/C21H26ClN5O7/c1-11(28)32-10-16-15(33-12(2)29)8-17(34-16)27-19-13(9-23-27)18(24-21(22)25-19)26-7-5-4-6-14(26)20(30)31-3/h9,14-17H,4-8,10H2,1-3H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate?
methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate has a molecular weight of 495.92 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[1-[(2R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 176955245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).