# N6--Benzoyl-2'-deoxyadenosine hydrate (CAS 305808-19-9)

**CAS:** 305808-19-9  
**PubChem CID:** [107558](https://pubchem.ncbi.nlm.nih.gov/compound/107558)  
**Molecular formula:** C17H17N5O4  
**Molar mass:** 355.3 g/mol  
**IUPAC:** N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide  
**SMILES:** `C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O`  
**InChIKey:** `PIXHJAPVPCVZSV-YNEHKIRRSA-N`  
**InChI:** `InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1`  

## Physicochemical properties

| Parameter | Value |
|---|---|
| logP (XLogP3) | 0.2 |
| PSA | 122 Ų |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 4 |
| Heavy atoms | 26 |

## 3D structure

The molecule contains 43 atoms connected by 46 chemical bonds. Interactive 3D model available at: https://molgod.org/molecule/305808-19-9/

## Synonyms

- 4546-72-9
- N-Benzoyl-2'-deoxyadenosine
- N-Benzoyldeoxyadenosine
- Adenosine, N-benzoyl-2'-deoxy-
- EINECS 224-903-6
- RefChem:162888
- DTXCID20119007
- 224-903-6
- N6-Benzoyl-2'-deoxyadenosine
- 305808-19-9

## Regulatory compliance checklist

Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).

2 required / 12 items

### SDS (Safety Data Sheet) available

- **required** (required / sds)
- How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.
- [Source / form](https://echa.europa.eu/information-on-chemicals)

### Compliant CLP label (pictograms + signal word + H/P)

- **to be verified** (unknown / clp_label)
- [Source / form](https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272)

### Chemical OSH training (substance-specific)

- **to be verified** (unknown / bhp_training)
- How to comply: Laboratory staff: initial training (general induction + job-specific) + refresher training every 5 years (or every 3 for engineering/technical positions). Documentation kept in personnel files.
- [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20040180169)

### BDO registration (Polish Waste Database)

- **to be verified** (unknown / bdo_registration)
- How to comply: No confirmed hazard classification — the BDO status cannot be determined. Verify the CLP classification and the BDO obligation before disposal; do not assume there is no obligation.
- [Source / form](https://bdo.mos.gov.pl/)

### ADR transport (international agreement)

- **to be verified** (unknown / adr_transport)
- How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).
- [Source / form](https://unece.org/transport/dangerous-goods/adr-2025-files)

### REACH registration (>1 t/year EU import)

- **conditional** (conditional / reach_registration)
- How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.
- [Source / form](https://echa.europa.eu/regulations/reach/registration)

### SVHC notification (Substances of Very High Concern)

- **to be verified** (unknown / svhc_declaration)
- How to comply: SVHC status not verified against the available dataset — check the current ECHA candidate list; do not assume the absence of an entry.
- [Source / form](https://echa.europa.eu/candidate-list-table)

### REACH Annex XIV (authorisation list)

- **to be verified** (unknown / reach_annex_xiv)
- How to comply: Not verified against the ECHA Authorisation List — check REACH Annex XIV.
- [Source / form](https://echa.europa.eu/authorisation-list)

### REACH Annex XVII (use/marketing restrictions)

- **to be verified** (unknown / reach_annex_xvii)
- [Source / form](https://echa.europa.eu/substances-restricted-under-reach)

### OEL — Occupational Exposure Limit in the working environment

- **to be verified** (unknown / nds_workplace)
- How to comply: No NDS data in the MOL-GOD dataset (incomplete set — ~41 of ~600 substances in the list). Absence does NOT mean there is no NDS — check the full list in Dz.U. 2024 poz. 1017 (Regulation of the Ministry of Family and Social Policy of 4 September 2024), and where none exists apply the OEL from EU directives or values recommended by NIOSH/ACGIH.
- [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20240001017)

### GIS register (precursors / psychotropics)

- **to be verified** (unknown / gis_register)
- How to comply: Does not appear in the available working set of precursors (list incomplete). Absence is NOT a confirmation — verify against Annex I of Reg. (EC) 273/2004 and the GIS list before placing on the market.
- [Source / form](https://www.gov.pl/web/gis)

### Safety Data Sheet in Polish

- **required** (required / sds_pl)
- How to comply: Requirement: SDS in Polish for trade in PL (Art. 31 REACH + Chemical Substances Act Art. 17).
- [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20012112135)


## Data sources

- [PubChem CID 107558](https://pubchem.ncbi.nlm.nih.gov/compound/107558)
- [Wikidata](https://www.wikidata.org/wiki/Q72440252)
- [NIST WebBook](https://webbook.nist.gov/cgi/cbook.cgi?ID=305808-19-9)
- [ChEMBL](https://www.ebi.ac.uk/chembl/g/#search_results/all/query=305808-19-9)

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*Last updated: 2026-09-25 · Generator: MOL-GOD v3.12.33*