[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate

C24H28ClN5O8S — CID 137301411

IUPAC[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2OC3(COS(C)(=O)=O)COC[C@@H]2[C@@H]3OCc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C24H28ClN5O8S/c1-13(2)20(31)28-23-27-19-17(21(32)29-23)26-12-30(19)22-16-9-35-10-24(38-22,11-37-39(3,33)34)18(16)36-8-14-4-6-15(25)7-5-14/h4-7,12-13,16,18,22H,8-11H2,1-3H3,(H2,27,28,29,31,32)/t16-,18+,22-,24?/m1/s1
InChIKeyILCVRIXXILZDLS-OEPZPIFOSA-N
MW582.04 g/mol
LogP1.84
Rot. Bonds9

About [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate

[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate (PubChem CID 137301411) has the molecular formula C24H28ClN5O8S and a molecular weight of 582.04 g/mol. Its IUPAC name is [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate
PubChem CID137301411
Molecular FormulaC24H28ClN5O8S
Molecular Weight582.04 g/mol
Exact Mass581.13
IUPAC Name[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2OC3(COS(C)(=O)=O)COC[C@@H]2[C@@H]3OCc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C24H28ClN5O8S/c1-13(2)20(31)28-23-27-19-17(21(32)29-23)26-12-30(19)22-16-9-35-10-24(38-22,11-37-39(3,33)34)18(16)36-8-14-4-6-15(25)7-5-14/h4-7,12-13,16,18,22H,8-11H2,1-3H3,(H2,27,28,29,31,32)/t16-,18+,22-,24?/m1/s1
InChIKeyILCVRIXXILZDLS-OEPZPIFOSA-N
XLogP1.84
TPSA163.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate?
The IUPAC name of [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate (CID 137301411) is [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2OC3(COS(C)(=O)=O)COC[C@@H]2[C@@H]3OCc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate?
The InChIKey is ILCVRIXXILZDLS-OEPZPIFOSA-N. The full InChI is InChI=1S/C24H28ClN5O8S/c1-13(2)20(31)28-23-27-19-17(21(32)29-23)26-12-30(19)22-16-9-35-10-24(38-22,11-37-39(3,33)34)18(16)36-8-14-4-6-15(25)7-5-14/h4-7,12-13,16,18,22H,8-11H2,1-3H3,(H2,27,28,29,31,32)/t16-,18+,22-,24?/m1/s1.
What are the key properties of [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate?
[(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate has a molecular weight of 582.04 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,8S)-8-[(4-chlorophenyl)methoxy]-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl methanesulfonate is sourced from PubChem (CID 137301411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).