[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate

C25H26N6O7S — CID 136610380

IUPAC[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CNC[C@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)O2)cc1
InChIInChI=1S/C25H26N6O7S/c1-16-7-9-19(10-8-16)39(34,35)37-13-18-11-26-12-21(38-18)31-15-27-22-23(31)29-25(30-24(22)33)28-20(32)14-36-17-5-3-2-4-6-17/h2-10,15,18,21,26H,11-14H2,1H3,(H2,28,29,30,32,33)/t18-,21+/m0/s1
InChIKeyDHIZIVABWRMKLB-GHTZIAJQSA-N
MW554.59 g/mol
LogP1.34
Rot. Bonds9

About [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate

[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 136610380) has the molecular formula C25H26N6O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID136610380
Molecular FormulaC25H26N6O7S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Name[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CNC[C@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)O2)cc1
InChIInChI=1S/C25H26N6O7S/c1-16-7-9-19(10-8-16)39(34,35)37-13-18-11-26-12-21(38-18)31-15-27-22-23(31)29-25(30-24(22)33)28-20(32)14-36-17-5-3-2-4-6-17/h2-10,15,18,21,26H,11-14H2,1H3,(H2,28,29,30,32,33)/t18-,21+/m0/s1
InChIKeyDHIZIVABWRMKLB-GHTZIAJQSA-N
XLogP1.34
TPSA166.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate (CID 136610380) is [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CNC[C@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)O2)cc1.
What is the InChIKey of [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DHIZIVABWRMKLB-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H26N6O7S/c1-16-7-9-19(10-8-16)39(34,35)37-13-18-11-26-12-21(38-18)31-15-27-22-23(31)29-25(30-24(22)33)28-20(32)14-36-17-5-3-2-4-6-17/h2-10,15,18,21,26H,11-14H2,1H3,(H2,28,29,30,32,33)/t18-,21+/m0/s1.
What are the key properties of [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 554.59 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]morpholin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 136610380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).