[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

C26H23N5O7 — CID 10436605

IUPAC[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H23N5O7/c1-15(32)36-21-20(38-26(34)17-10-6-3-7-11-17)18(12-35-25(33)16-8-4-2-5-9-16)37-24(21)31-14-30-19-22(27)28-13-29-23(19)31/h2-11,13-14,18,20-21,24H,12H2,1H3,(H2,27,28,29)/t18-,20+,21-,24-/m0/s1
InChIKeyFQVCSCHSSVDBKM-UQWVPHONSA-N
MW517.50 g/mol
LogP2.32
Rot. Bonds7

About [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 10436605) has the molecular formula C26H23N5O7 and a molecular weight of 517.50 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID10436605
Molecular FormulaC26H23N5O7
Molecular Weight517.50 g/mol
Exact Mass517.16
IUPAC Name[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H23N5O7/c1-15(32)36-21-20(38-26(34)17-10-6-3-7-11-17)18(12-35-25(33)16-8-4-2-5-9-16)37-24(21)31-14-30-19-22(27)28-13-29-23(19)31/h2-11,13-14,18,20-21,24H,12H2,1H3,(H2,27,28,29)/t18-,20+,21-,24-/m0/s1
InChIKeyFQVCSCHSSVDBKM-UQWVPHONSA-N
XLogP2.32
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,4S,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162001590
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (CID 10436605) is [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is FQVCSCHSSVDBKM-UQWVPHONSA-N. The full InChI is InChI=1S/C26H23N5O7/c1-15(32)36-21-20(38-26(34)17-10-6-3-7-11-17)18(12-35-25(33)16-8-4-2-5-9-16)37-24(21)31-14-30-19-22(27)28-13-29-23(19)31/h2-11,13-14,18,20-21,24H,12H2,1H3,(H2,27,28,29)/t18-,20+,21-,24-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 517.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10436605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).