[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate

C33H30ClN5O7 — CID 88893560

IUPAC[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C33H30ClN5O7/c1-20(44-31(41)23-14-8-4-9-15-23)27(46-32(42)24-16-10-5-11-17-24)25(18-43-30(40)22-12-6-3-7-13-22)45-21(2)39-19-36-26-28(34)37-33(35)38-29(26)39/h3-17,19-21,25,27H,18H2,1-2H3,(H2,35,37,38)/t20?,21?,25-,27?/m1/s1
InChIKeyHZZUQKFTFRCQEH-FPAKMXNWSA-N
MW644.08 g/mol
LogP5.29
Rot. Bonds12

About [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate

[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate (PubChem CID 88893560) has the molecular formula C33H30ClN5O7 and a molecular weight of 644.08 g/mol. Its IUPAC name is [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
PubChem CID88893560
Molecular FormulaC33H30ClN5O7
Molecular Weight644.08 g/mol
Exact Mass643.18
IUPAC Name[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C33H30ClN5O7/c1-20(44-31(41)23-14-8-4-9-15-23)27(46-32(42)24-16-10-5-11-17-24)25(18-43-30(40)22-12-6-3-7-13-22)45-21(2)39-19-36-26-28(34)37-33(35)38-29(26)39/h3-17,19-21,25,27H,18H2,1-2H3,(H2,35,37,38)/t20?,21?,25-,27?/m1/s1
InChIKeyHZZUQKFTFRCQEH-FPAKMXNWSA-N
XLogP5.29
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine
CID 86218752
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
CID 90346824
[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
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate?
The IUPAC name of [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate (CID 88893560) is [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate.
What is the SMILES notation for [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate?
The canonical SMILES for [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate is CC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate?
The InChIKey is HZZUQKFTFRCQEH-FPAKMXNWSA-N. The full InChI is InChI=1S/C33H30ClN5O7/c1-20(44-31(41)23-14-8-4-9-15-23)27(46-32(42)24-16-10-5-11-17-24)25(18-43-30(40)22-12-6-3-7-13-22)45-21(2)39-19-36-26-28(34)37-33(35)38-29(26)39/h3-17,19-21,25,27H,18H2,1-2H3,(H2,35,37,38)/t20?,21?,25-,27?/m1/s1.
What are the key properties of [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate?
[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate has a molecular weight of 644.08 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate is sourced from PubChem (CID 88893560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).