[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate

C31H26ClN5O7 — CID 90213158

IUPAC[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
SMILESNc1nc(Cl)c2ncn(CO[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H26ClN5O7/c32-26-25-27(36-31(33)35-26)37(18-34-25)19-43-23(16-41-28(38)20-10-4-1-5-11-20)24(44-30(40)22-14-8-3-9-15-22)17-42-29(39)21-12-6-2-7-13-21/h1-15,18,23-24H,16-17,19H2,(H2,33,35,36)/t23-,24-/m1/s1
InChIKeyRCKHLLYJHUWNTR-DNQXCXABSA-N
MW616.03 g/mol
LogP4.34
Rot. Bonds12

About [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate

[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate (PubChem CID 90213158) has the molecular formula C31H26ClN5O7 and a molecular weight of 616.03 g/mol. Its IUPAC name is [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
PubChem CID90213158
Molecular FormulaC31H26ClN5O7
Molecular Weight616.03 g/mol
Exact Mass615.15
IUPAC Name[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
SMILESNc1nc(Cl)c2ncn(CO[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H26ClN5O7/c32-26-25-27(36-31(33)35-26)37(18-34-25)19-43-23(16-41-28(38)20-10-4-1-5-11-20)24(44-30(40)22-14-8-3-9-15-22)17-42-29(39)21-12-6-2-7-13-21/h1-15,18,23-24H,16-17,19H2,(H2,33,35,36)/t23-,24-/m1/s1
InChIKeyRCKHLLYJHUWNTR-DNQXCXABSA-N
XLogP4.34
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.03
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate with MolForge

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Related Compounds

[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
CID 90346824
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate?
The IUPAC name of [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate (CID 90213158) is [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate.
What is the SMILES notation for [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate?
The canonical SMILES for [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate is Nc1nc(Cl)c2ncn(CO[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)c2n1.
What is the InChIKey of [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate?
The InChIKey is RCKHLLYJHUWNTR-DNQXCXABSA-N. The full InChI is InChI=1S/C31H26ClN5O7/c32-26-25-27(36-31(33)35-26)37(18-34-25)19-43-23(16-41-28(38)20-10-4-1-5-11-20)24(44-30(40)22-14-8-3-9-15-22)17-42-29(39)21-12-6-2-7-13-21/h1-15,18,23-24H,16-17,19H2,(H2,33,35,36)/t23-,24-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate?
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate has a molecular weight of 616.03 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate is sourced from PubChem (CID 90213158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).