[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate

C34H33N5O6 — CID 70364936

IUPAC[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](COCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C34H33N5O6/c1-23(40)44-30-27(19-42-17-24-11-5-2-6-12-24)28(20-43-18-25-13-7-3-8-14-25)45-34(30)39-22-37-29-31(35-21-36-32(29)39)38-33(41)26-15-9-4-10-16-26/h2-16,21-22,27-28,30,34H,17-20H2,1H3,(H,35,36,38,41)/t27-,28-,30-,34-/m1/s1
InChIKeyMLPHKMDJJNWSEL-APCLDRSVSA-N
MW607.67 g/mol
LogP4.96
Rot. Bonds12

About [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 70364936) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID70364936
Molecular FormulaC34H33N5O6
Molecular Weight607.67 g/mol
Exact Mass607.24
IUPAC Name[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](COCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C34H33N5O6/c1-23(40)44-30-27(19-42-17-24-11-5-2-6-12-24)28(20-43-18-25-13-7-3-8-14-25)45-34(30)39-22-37-29-31(35-21-36-32(29)39)38-33(41)26-15-9-4-10-16-26/h2-16,21-22,27-28,30,34H,17-20H2,1H3,(H,35,36,38,41)/t27-,28-,30-,34-/m1/s1
InChIKeyMLPHKMDJJNWSEL-APCLDRSVSA-N
XLogP4.96
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-benzyl-4-(2-methylpropanoyloxy)oxolan-3-yl]oxy-4-(2-methylpropanoyloxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-methylpropanoate
CID 102177038
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 158056648

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 70364936) is [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](COCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is MLPHKMDJJNWSEL-APCLDRSVSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-23(40)44-30-27(19-42-17-24-11-5-2-6-12-24)28(20-43-18-25-13-7-3-8-14-25)45-34(30)39-22-37-29-31(35-21-36-32(29)39)38-33(41)26-15-9-4-10-16-26/h2-16,21-22,27-28,30,34H,17-20H2,1H3,(H,35,36,38,41)/t27-,28-,30-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 607.67 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 70364936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).