ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate

C22H25N7O9 — CID 68851019

IUPACethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C22H25N7O9/c1-5-34-22(33)12-6-25-28-14(12)19-26-18(23)15-20(27-19)29(8-24-15)21-17(37-11(4)32)16(36-10(3)31)13(38-21)7-35-9(2)30/h6,8,13,16-17,21H,5,7H2,1-4H3,(H,25,28)(H2,23,26,27)/t13-,16-,17-,21-/m1/s1
InChIKeyLYXPDWXHKHNDKG-TXRZWFJJSA-N
MW531.48 g/mol
LogP0.30
Rot. Bonds8

About ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate

ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate (PubChem CID 68851019) has the molecular formula C22H25N7O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate
PubChem CID68851019
Molecular FormulaC22H25N7O9
Molecular Weight531.48 g/mol
Exact Mass531.17
IUPAC Nameethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C22H25N7O9/c1-5-34-22(33)12-6-25-28-14(12)19-26-18(23)15-20(27-19)29(8-24-15)21-17(37-11(4)32)16(36-10(3)31)13(38-21)7-35-9(2)30/h6,8,13,16-17,21H,5,7H2,1-4H3,(H,25,28)(H2,23,26,27)/t13-,16-,17-,21-/m1/s1
InChIKeyLYXPDWXHKHNDKG-TXRZWFJJSA-N
XLogP0.30
TPSA212.73 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 68851021
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide
CID 142034865
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-oxo-1H-pyrazolo[5,4-d]pyrimidin-5-yl)oxan-2-yl]methyl acetate
CID 124772930

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate (CID 68851019) is ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.
What is the InChIKey of ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate?
The InChIKey is LYXPDWXHKHNDKG-TXRZWFJJSA-N. The full InChI is InChI=1S/C22H25N7O9/c1-5-34-22(33)12-6-25-28-14(12)19-26-18(23)15-20(27-19)29(8-24-15)21-17(37-11(4)32)16(36-10(3)31)13(38-21)7-35-9(2)30/h6,8,13,16-17,21H,5,7H2,1-4H3,(H,25,28)(H2,23,26,27)/t13-,16-,17-,21-/m1/s1.
What are the key properties of ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate?
ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 68851019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).