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Product Details
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Description
Quantimol Compound ProfileNU-2058
O6-Cyclohexylmethylguanine | 6-(cyclohexylmethoxy)-7H-purin-2-aminePurine-based small molecule presented with standardized identifiers, physicochemical parameters, external database cross-references, and selected safety and spectral information for research cataloging and analytical documentation.Product Overview
NU-2058 is listed in the uploaded record with multiple recognized identifiers including CAS, EC number, UNII, ChEMBL, DrugBank, NSC, and PubChem cross-references. The record also provides a standardized IUPAC name, structure descriptors, computed physicochemical properties, a spectral thumbnail reference, and a GHS hazard summary.This page format is suitable for compound identification, internal catalog consistency, technical documentation, and product presentation where customers need fast access to core molecular and reference data.Key Chemical Identifiers
CAS Number161058-83-9Molecular FormulaC12H17N5OMolecular Weight247.30 g/molPubChem CID4564Names & Synonyms
Preferred NameNU-2058IUPAC Name6-(cyclohexylmethoxy)-7H-purin-2-amineCommon SynonymsNU 2058
O(6)-cyclohexylmethylguanine
O6-Cyclohexylmethylguanine
2-amino-6-[(cyclohexylmethyl)oxy]purine
6-(cyclohexylmethoxy)-9H-purin-2-amineStructure Descriptors
SMILESC1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NInChIInChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)InChIKeyMWGXGTJJAOZBNW-UHFFFAOYSA-NReference IDsChEMBL: CHEMBL269881
DrugBank: DB02407
UNII: 884MN6AR44Computed Physicochemical Properties
Property Value Molecular Weight 247.30 g/mol Exact Mass 247.14331018 Da Monoisotopic Mass 247.14331018 Da XLogP3 2.1 Topological Polar Surface Area 89.7 Ų Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5 Rotatable Bond Count 3 Heavy Atom Count 18 Formal Charge 0 Complexity 271 Compound Canonicalized Yes Safety Summary
Signal word: WarningHazard statements:
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritationRefer to the full SDS and institutional handling procedures before use.Catalog & Documentation Value
The uploaded record includes standardized names, external database identifiers, hazard summary information, spectral reference availability, and PubChem-linked related records. This supports clear compound identity presentation across technical product pages and internal catalog systems.Research Reference Connectivity
The record includes cross-references to ChEMBL, DrugBank, Open Targets, PubMed-linked literature, and related compound search views, making it useful for discovery support, compound traceability, and reference verification workflows.
NU2058 [CAS 161058-83-9]
Quantimol Compound Profile
NU-2058
O6-Cyclohexylmethylguanine | 6-(cyclohexylmethoxy)-7H-purin-2-amine
Purine-based small molecule presented with standardized identifiers, physicochemical parameters, external database cross-references, and selected safety and spectral information for research cataloging and analytical documentation.
Product Overview
NU-2058 is listed in the uploaded record with multiple recognized identifiers including CAS, EC number, UNII, ChEMBL, DrugBank, NSC, and PubChem cross-references. The record also provides a standardized IUPAC name, structure descriptors, computed physicochemical properties, a spectral thumbnail reference, and a GHS hazard summary.
This page format is suitable for compound identification, internal catalog consistency, technical documentation, and product presentation where customers need fast access to core molecular and reference data.
Key Chemical Identifiers
CAS Number
161058-83-9
Molecular Formula
C12H17N5O
Molecular Weight
247.30 g/mol
PubChem CID
4564
Names & Synonyms
Preferred Name
NU-2058
IUPAC Name
6-(cyclohexylmethoxy)-7H-purin-2-amine
Common Synonyms
NU 2058
O(6)-cyclohexylmethylguanine
O6-Cyclohexylmethylguanine
2-amino-6-[(cyclohexylmethyl)oxy]purine
6-(cyclohexylmethoxy)-9H-purin-2-amine
O(6)-cyclohexylmethylguanine
O6-Cyclohexylmethylguanine
2-amino-6-[(cyclohexylmethyl)oxy]purine
6-(cyclohexylmethoxy)-9H-purin-2-amine
Structure Descriptors
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
InChIKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N
Reference IDs
ChEMBL: CHEMBL269881
DrugBank: DB02407
UNII: 884MN6AR44
DrugBank: DB02407
UNII: 884MN6AR44
Computed Physicochemical Properties
| Property | Value |
|---|---|
| Molecular Weight | 247.30 g/mol |
| Exact Mass | 247.14331018 Da |
| Monoisotopic Mass | 247.14331018 Da |
| XLogP3 | 2.1 |
| Topological Polar Surface Area | 89.7 Ų |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 271 |
| Compound Canonicalized | Yes |
Safety Summary
Signal word: Warning
Hazard statements:
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Refer to the full SDS and institutional handling procedures before use.
Catalog & Documentation Value
The uploaded record includes standardized names, external database identifiers, hazard summary information, spectral reference availability, and PubChem-linked related records. This supports clear compound identity presentation across technical product pages and internal catalog systems.
Research Reference Connectivity
The record includes cross-references to ChEMBL, DrugBank, Open Targets, PubMed-linked literature, and related compound search views, making it useful for discovery support, compound traceability, and reference verification workflows.