(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H29ClN6O8S — CID 126666362

IUPAC(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCS(=O)(=O)OC[C@@]12CN(C(=O)O)C[C@@H]([C@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)O1)[C@@H]2OCc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN6O8S/c1-44(38,39)42-15-28-14-34(27(36)37)11-20(22(28)40-12-18-7-9-19(29)10-8-18)25(43-28)35-16-31-21-23(35)32-26(30)33-24(21)41-13-17-5-3-2-4-6-17/h2-10,16,20,22,25H,11-15H2,1H3,(H,36,37)(H2,30,32,33)/t20-,22+,25-,28-/m1/s1
InChIKeyJTXQESBSEPSBED-HYBZQTAMSA-N
MW645.09 g/mol
LogP3.08
Rot. Bonds10

About (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 126666362) has the molecular formula C28H29ClN6O8S and a molecular weight of 645.09 g/mol. Its IUPAC name is (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID126666362
Molecular FormulaC28H29ClN6O8S
Molecular Weight645.09 g/mol
Exact Mass644.15
IUPAC Name(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCS(=O)(=O)OC[C@@]12CN(C(=O)O)C[C@@H]([C@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)O1)[C@@H]2OCc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN6O8S/c1-44(38,39)42-15-28-14-34(27(36)37)11-20(22(28)40-12-18-7-9-19(29)10-8-18)25(43-28)35-16-31-21-23(35)32-26(30)33-24(21)41-13-17-5-3-2-4-6-17/h2-10,16,20,22,25H,11-15H2,1H3,(H,36,37)(H2,30,32,33)/t20-,22+,25-,28-/m1/s1
InChIKeyJTXQESBSEPSBED-HYBZQTAMSA-N
XLogP3.08
TPSA181.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666370
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 123799522
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 118633386
[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 72707774
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 87122339
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-amine
CID 90323864
9-[(2S,4S,5R)-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]-6-phenylmethoxypurin-2-amine
CID 159821050
propan-2-yl (2S)-2-[[[(1R,4R,7S)-3-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123277095

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 126666362) is (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is CS(=O)(=O)OC[C@@]12CN(C(=O)O)C[C@@H]([C@H](n3cnc4c(OCc5ccccc5)nc(N)nc43)O1)[C@@H]2OCc1ccc(Cl)cc1.
What is the InChIKey of (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is JTXQESBSEPSBED-HYBZQTAMSA-N. The full InChI is InChI=1S/C28H29ClN6O8S/c1-44(38,39)42-15-28-14-34(27(36)37)11-20(22(28)40-12-18-7-9-19(29)10-8-18)25(43-28)35-16-31-21-23(35)32-26(30)33-24(21)41-13-17-5-3-2-4-6-17/h2-10,16,20,22,25H,11-15H2,1H3,(H,36,37)(H2,30,32,33)/t20-,22+,25-,28-/m1/s1.
What are the key properties of (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 645.09 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 126666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).