[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate

C39H37N5O11P2 — CID 89143547

IUPAC[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
SMILESNc1ncc2ncn([C@H]3CC[C@@H](COP(=O)(O)OP(=O)(OCc4ccc(OC(=O)c5ccccc5)cc4)OCc4ccc(OC(=O)c5ccccc5)cc4)C3)c2n1
InChIInChI=1S/C39H37N5O11P2/c40-39-41-22-35-36(43-39)44(26-42-35)32-16-11-29(21-32)25-50-56(47,48)55-57(49,51-23-27-12-17-33(18-13-27)53-37(45)30-7-3-1-4-8-30)52-24-28-14-19-34(20-15-28)54-38(46)31-9-5-2-6-10-31/h1-10,12-15,17-20,22,26,29,32H,11,16,21,23-25H2,(H,47,48)(H2,40,41,43)/t29-,32+/m1/s1
InChIKeyYWLMNQRECMHVPT-PPTMTGTBSA-N
MW813.70 g/mol
LogP7.86
Rot. Bonds16

About [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate

[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate (PubChem CID 89143547) has the molecular formula C39H37N5O11P2 and a molecular weight of 813.70 g/mol. Its IUPAC name is [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
PubChem CID89143547
Molecular FormulaC39H37N5O11P2
Molecular Weight813.70 g/mol
Exact Mass813.20
IUPAC Name[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
SMILESNc1ncc2ncn([C@H]3CC[C@@H](COP(=O)(O)OP(=O)(OCc4ccc(OC(=O)c5ccccc5)cc4)OCc4ccc(OC(=O)c5ccccc5)cc4)C3)c2n1
InChIInChI=1S/C39H37N5O11P2/c40-39-41-22-35-36(43-39)44(26-42-35)32-16-11-29(21-32)25-50-56(47,48)55-57(49,51-23-27-12-17-33(18-13-27)53-37(45)30-7-3-1-4-8-30)52-24-28-14-19-34(20-15-28)54-38(46)31-9-5-2-6-10-31/h1-10,12-15,17-20,22,26,29,32H,11,16,21,23-25H2,(H,47,48)(H2,40,41,43)/t29-,32+/m1/s1
InChIKeyYWLMNQRECMHVPT-PPTMTGTBSA-N
XLogP7.86
TPSA213.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.70
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-chlorophenyl) hydrogen phosphate
CID 19018919
[4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
CID 156867556
[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)cyclopentyl]methyl hydrogen phosphate
CID 147993990
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
5-(2-aminopurin-9-yl)-3,3-bis(hydroxymethyl)-1-(4-phenoxyphenyl)pentan-1-one
CID 67779244
(4-hydroxyphenyl) 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 89467653
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454

Frequently Asked Questions

What is the IUPAC name of [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?
The IUPAC name of [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate (CID 89143547) is [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?
The canonical SMILES for [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate is Nc1ncc2ncn([C@H]3CC[C@@H](COP(=O)(O)OP(=O)(OCc4ccc(OC(=O)c5ccccc5)cc4)OCc4ccc(OC(=O)c5ccccc5)cc4)C3)c2n1.
What is the InChIKey of [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?
The InChIKey is YWLMNQRECMHVPT-PPTMTGTBSA-N. The full InChI is InChI=1S/C39H37N5O11P2/c40-39-41-22-35-36(43-39)44(26-42-35)32-16-11-29(21-32)25-50-56(47,48)55-57(49,51-23-27-12-17-33(18-13-27)53-37(45)30-7-3-1-4-8-30)52-24-28-14-19-34(20-15-28)54-38(46)31-9-5-2-6-10-31/h1-10,12-15,17-20,22,26,29,32H,11,16,21,23-25H2,(H,47,48)(H2,40,41,43)/t29-,32+/m1/s1.
What are the key properties of [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?
[4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate has a molecular weight of 813.70 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[[(1R,3S)-3-(2-aminopurin-9-yl)cyclopentyl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate is sourced from PubChem (CID 89143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).