[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

C21H22ClN5O6 — CID 153282954

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(Cl)cc3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H22ClN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-3-5-14(22)6-4-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1
InChIKeyWQRWZPIRDKMVMI-KVSKMBFKSA-N
MW475.89 g/mol
LogP1.66
Rot. Bonds6

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 153282954) has the molecular formula C21H22ClN5O6 and a molecular weight of 475.89 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID153282954
Molecular FormulaC21H22ClN5O6
Molecular Weight475.89 g/mol
Exact Mass475.13
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(Cl)cc3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H22ClN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-3-5-14(22)6-4-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1
InChIKeyWQRWZPIRDKMVMI-KVSKMBFKSA-N
XLogP1.66
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3,4-difluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283049
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282915
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-fluorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153283012
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[(3-oxo-1,2-oxazol-5-yl)methyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 153282960
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 153282923
ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
CID 150735415
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-formylphenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100466
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283030
[(2S,4R,5R)-4-acetyloxy-5-(2-amino-8-oxo-7H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 153282919
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153282964
methyl 2-[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-(2,2-difluoroethyl)-8-oxopurin-9-yl]oxolan-2-yl]acetate
CID 175110046
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
CID 175100178

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (CID 153282954) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3ccc(Cl)cc3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is WQRWZPIRDKMVMI-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H22ClN5O6/c1-11(28)31-10-15-7-17(32-12(2)29)19(33-15)27-18-16(8-24-20(23)25-18)26(21(27)30)9-13-3-5-14(22)6-4-13/h3-6,8,15,17,19H,7,9-10H2,1-2H3,(H2,23,24,25)/t15-,17+,19+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 475.89 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(4-chlorophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).