[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate

C24H21N5O6 — CID 22845156

IUPAC[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(OC(=O)c2ccccc2)C(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-18(32)17(31)20(34-23)19(16(30)13-7-3-1-4-8-13)35-24(33)14-9-5-2-6-10-14/h1-12,17-20,23,31-32H,(H2,25,26,27)/t17-,18+,19?,20-,23+/m0/s1
InChIKeyGTYAZDBEWBUSSR-RJMAJMSNSA-N
MW475.46 g/mol
LogP1.14
Rot. Bonds6

About [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate

[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate (PubChem CID 22845156) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
PubChem CID22845156
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(OC(=O)c2ccccc2)C(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-18(32)17(31)20(34-23)19(16(30)13-7-3-1-4-8-13)35-24(33)14-9-5-2-6-10-14/h1-12,17-20,23,31-32H,(H2,25,26,27)/t17-,18+,19?,20-,23+/m0/s1
InChIKeyGTYAZDBEWBUSSR-RJMAJMSNSA-N
XLogP1.14
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
CID 22840750
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
CID 21120663
[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
CID 18634573
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[ethoxy-[ethyl(2-phenylethyl)amino]carbamoyl]oxyacetic acid
CID 87691561
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate?
The IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate (CID 22845156) is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate?
The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(OC(=O)c2ccccc2)C(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate?
The InChIKey is GTYAZDBEWBUSSR-RJMAJMSNSA-N. The full InChI is InChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-18(32)17(31)20(34-23)19(16(30)13-7-3-1-4-8-13)35-24(33)14-9-5-2-6-10-14/h1-12,17-20,23,31-32H,(H2,25,26,27)/t17-,18+,19?,20-,23+/m0/s1.
What are the key properties of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate?
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate has a molecular weight of 475.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate is sourced from PubChem (CID 22845156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).