N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide

C25H23N5O6 — CID 10576993

IUPACN-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@]1(CO)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C25H23N5O6/c1-35-25(13-31)18(32)12-19(36-25)29-15-28-20-21(29)26-14-27-22(20)30(23(33)16-8-4-2-5-9-16)24(34)17-10-6-3-7-11-17/h2-11,14-15,18-19,31-32H,12-13H2,1H3/t18-,19+,25-/m0/s1
InChIKeyXXWLMFRIERUBDE-CEYNDMKZSA-N
MW489.49 g/mol
LogP1.93
Rot. Bonds6

About N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10576993) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID10576993
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC NameN-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@]1(CO)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C25H23N5O6/c1-35-25(13-31)18(32)12-19(36-25)29-15-28-20-21(29)26-14-27-22(20)30(23(33)16-8-4-2-5-9-16)24(34)17-10-6-3-7-11-17/h2-11,14-15,18-19,31-32H,12-13H2,1H3/t18-,19+,25-/m0/s1
InChIKeyXXWLMFRIERUBDE-CEYNDMKZSA-N
XLogP1.93
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 14523687
N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57189655
N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 174151397
[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 23253575
N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 57269450
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
N-benzoyl-N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 10724464
N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57043501
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-[decyl-(1,3-dioxoisoindol-2-yl)amino]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 54101084

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 10576993) is N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@]1(CO)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C[C@@H]1O.
What is the InChIKey of N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is XXWLMFRIERUBDE-CEYNDMKZSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-35-25(13-31)18(32)12-19(36-25)29-15-28-20-21(29)26-14-27-22(20)30(23(33)16-8-4-2-5-9-16)24(34)17-10-6-3-7-11-17/h2-11,14-15,18-19,31-32H,12-13H2,1H3/t18-,19+,25-/m0/s1.
What are the key properties of N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 489.49 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10576993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).