[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate

C21H23N5O6 — CID 53244322

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H23N5O6/c1-12(27)30-9-17-16(31-13(2)28)7-18(32-17)26-11-25-19-20(23-10-24-21(19)26)22-8-14-5-3-4-6-15(14)29/h3-6,10-11,16-18,29H,7-9H2,1-2H3,(H,22,23,24)/t16-,17+,18+/m0/s1
InChIKeyPZAWOXZVTFYFNH-RCCFBDPRSA-N
MW441.44 g/mol
LogP1.93
Rot. Bonds7

About [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 53244322) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID53244322
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H23N5O6/c1-12(27)30-9-17-16(31-13(2)28)7-18(32-17)26-11-25-19-20(23-10-24-21(19)26)22-8-14-5-3-4-6-15(14)29/h3-6,10-11,16-18,29H,7-9H2,1-2H3,(H,22,23,24)/t16-,17+,18+/m0/s1
InChIKeyPZAWOXZVTFYFNH-RCCFBDPRSA-N
XLogP1.93
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
CID 71207127
[(2R,3S,5R)-3-acetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-sulfidophosphanium
CID 102348816
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate (CID 53244322) is [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is PZAWOXZVTFYFNH-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-12(27)30-9-17-16(31-13(2)28)7-18(32-17)26-11-25-19-20(23-10-24-21(19)26)22-8-14-5-3-4-6-15(14)29/h3-6,10-11,16-18,29H,7-9H2,1-2H3,(H,22,23,24)/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 441.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 53244322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).