2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

C24H21N5O6 — CID 70210216

IUPAC2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-19(33)24(34,18(32)14-9-5-2-6-10-14)20(35-23)17(31)16(30)13-7-3-1-4-8-13/h1-12,17,19-20,23,31,33-34H,(H2,25,26,27)/t17?,19-,20+,23+,24+/m0/s1
InChIKeyYGVQPIVRDYDOHS-GLTJQEIASA-N
MW475.46 g/mol
LogP0.52
Rot. Bonds6

About 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 70210216) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID70210216
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-19(33)24(34,18(32)14-9-5-2-6-10-14)20(35-23)17(31)16(30)13-7-3-1-4-8-13/h1-12,17,19-20,23,31,33-34H,(H2,25,26,27)/t17?,19-,20+,23+,24+/m0/s1
InChIKeyYGVQPIVRDYDOHS-GLTJQEIASA-N
XLogP0.52
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(2R,3S,4R,5R)-3-benzoyl-5-(6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 87813159
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
CID 21120663
[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2,3-dibenzoyl-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-1,3-diphenylpropan-2-yl] benzoate
CID 18639238
[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
CID 18634573
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90740738
(2S)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetic acid
CID 97305094
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
(2R)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetamide
CID 10641578

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 70210216) is 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is YGVQPIVRDYDOHS-GLTJQEIASA-N. The full InChI is InChI=1S/C24H21N5O6/c25-21-15-22(27-11-26-21)29(12-28-15)23-19(33)24(34,18(32)14-9-5-2-6-10-14)20(35-23)17(31)16(30)13-7-3-1-4-8-13/h1-12,17,19-20,23,31,33-34H,(H2,25,26,27)/t17?,19-,20+,23+,24+/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 475.46 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 70210216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).