[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate

C21H22N4O5 — CID 101349851

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(C)cc4)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H22N4O5/c1-12-4-6-15(7-5-12)19-20-21(23-10-22-19)25(11-24-20)18-8-16(29-14(3)27)17(30-18)9-28-13(2)26/h4-7,10-11,16-18H,8-9H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyNVQSYDUNSAPWGD-RCCFBDPRSA-N
MW410.43 g/mol
LogP2.58
Rot. Bonds5

About [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 101349851) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID101349851
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(C)cc4)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H22N4O5/c1-12-4-6-15(7-5-12)19-20-21(23-10-22-19)25(11-24-20)18-8-16(29-14(3)27)17(30-18)9-28-13(2)26/h4-7,10-11,16-18H,8-9H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyNVQSYDUNSAPWGD-RCCFBDPRSA-N
XLogP2.58
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101349845
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
CID 11433206
[(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-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11510556
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 101349851) is [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(C)cc4)ncnc32)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is NVQSYDUNSAPWGD-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-4-6-15(7-5-12)19-20-21(23-10-22-19)25(11-24-20)18-8-16(29-14(3)27)17(30-18)9-28-13(2)26/h4-7,10-11,16-18H,8-9H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 410.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101349851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).