[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

C45H33N5O9 — CID 18639238

IUPAC[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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@](C(=O)c2ccccc2)(C(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C45H33N5O9/c46-39-33-40(48-26-47-39)50(27-49-33)41-38(55)43(57,34(51)28-16-6-1-7-17-28)45(58-41,37(54)31-22-12-4-13-23-31)44(35(52)29-18-8-2-9-19-29,36(53)30-20-10-3-11-21-30)59-42(56)32-24-14-5-15-25-32/h1-27,38,41,55,57H,(H2,46,47,48)/t38-,41+,43-,45-/m0/s1
InChIKeyZCMCTZXTEJHREE-ZAAQHRCJSA-N
MW787.79 g/mol
LogP4.90
Rot. Bonds12

About [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

[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 (PubChem CID 18639238) has the molecular formula C45H33N5O9 and a molecular weight of 787.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID18639238
Molecular FormulaC45H33N5O9
Molecular Weight787.79 g/mol
Exact Mass787.23
IUPAC Name[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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@](C(=O)c2ccccc2)(C(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C45H33N5O9/c46-39-33-40(48-26-47-39)50(27-49-33)41-38(55)43(57,34(51)28-16-6-1-7-17-28)45(58-41,37(54)31-22-12-4-13-23-31)44(35(52)29-18-8-2-9-19-29,36(53)30-20-10-3-11-21-30)59-42(56)32-24-14-5-15-25-32/h1-27,38,41,55,57H,(H2,46,47,48)/t38-,41+,43-,45-/m0/s1
InChIKeyZCMCTZXTEJHREE-ZAAQHRCJSA-N
XLogP4.90
TPSA213.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.79
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
2-[(2R,3S,4R,5R)-3-benzoyl-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 66788166
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
CID 18634573
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1ncnc2c1ncn2[C@@H]1O[C@](C(=O)c2ccccc2)(C(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [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?
The InChIKey is ZCMCTZXTEJHREE-ZAAQHRCJSA-N. The full InChI is InChI=1S/C45H33N5O9/c46-39-33-40(48-26-47-39)50(27-49-33)41-38(55)43(57,34(51)28-16-6-1-7-17-28)45(58-41,37(54)31-22-12-4-13-23-31)44(35(52)29-18-8-2-9-19-29,36(53)30-20-10-3-11-21-30)59-42(56)32-24-14-5-15-25-32/h1-27,38,41,55,57H,(H2,46,47,48)/t38-,41+,43-,45-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 787.79 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 18639238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).