[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

C31H25Cl2N5O6 — CID 10145997

IUPAC[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](COC(=O)c4ccc(Cl)cc4)O3)c2n1
InChIInChI=1S/C31H25Cl2N5O6/c32-21-10-6-19(7-11-21)29(39)42-16-24-23(44-30(40)20-8-12-22(33)13-9-20)14-25(43-24)38-17-35-26-27(38)36-31(34)37-28(26)41-15-18-4-2-1-3-5-18/h1-13,17,23-25H,14-16H2,(H2,34,36,37)/t23-,24+,25+/m0/s1
InChIKeyXPXBCOUPHQCEGI-ISJGIBHGSA-N
MW634.48 g/mol
LogP5.66
Rot. Bonds9

About [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 10145997) has the molecular formula C31H25Cl2N5O6 and a molecular weight of 634.48 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID10145997
Molecular FormulaC31H25Cl2N5O6
Molecular Weight634.48 g/mol
Exact Mass633.12
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](COC(=O)c4ccc(Cl)cc4)O3)c2n1
InChIInChI=1S/C31H25Cl2N5O6/c32-21-10-6-19(7-11-21)29(39)42-16-24-23(44-30(40)20-8-12-22(33)13-9-20)14-25(43-24)38-17-35-26-27(38)36-31(34)37-28(26)41-15-18-4-2-1-3-5-18/h1-13,17,23-25H,14-16H2,(H2,34,36,37)/t23-,24+,25+/m0/s1
InChIKeyXPXBCOUPHQCEGI-ISJGIBHGSA-N
XLogP5.66
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403909
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403905
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 11308691

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 10145997) is [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](COC(=O)c4ccc(Cl)cc4)O3)c2n1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is XPXBCOUPHQCEGI-ISJGIBHGSA-N. The full InChI is InChI=1S/C31H25Cl2N5O6/c32-21-10-6-19(7-11-21)29(39)42-16-24-23(44-30(40)20-8-12-22(33)13-9-20)14-25(43-24)38-17-35-26-27(38)36-31(34)37-28(26)41-15-18-4-2-1-3-5-18/h1-13,17,23-25H,14-16H2,(H2,34,36,37)/t23-,24+,25+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 634.48 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 10145997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).