Adenine phosphate

CAS 70700-30-0  ·  C₅H₈N₅O₄P  ·  MW 233.12 g/mol

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3D model Adenine phosphate, CAS 70700-30-0, molecular formula C₅H₈N₅O₄P, molar mass 233.12 g/mol
About Adenine phosphate

Adenine phosphate is a chemical compound registered under number CAS 70700-30-0, with the molecular formula C₅H₈N₅O₄P, and a molar mass of 233.12 g/mol.

The molecule contains 23 atoms connected by 23 chemical bonds. The full systematic IUPAC name of this compound is phosphoric acid;7H-purin-6-amine. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 158 Ų, 5 donors and 8 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₅H₈N₅O₄P
Molar mass233.12 g/mol
IUPACphosphoric acid;7H-purin-6-amine
SMILESC1=NC2=NC=NC(=C2N1)N.OP(=O)(O)O
InChIKeyCCHNOBQMQBSRHQ-UHFFFAOYSA-N
logP (XLogP3)—
PSA158 Ų
HBD / HBA5 / 8
PubChem CIDCID 198277 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H302 — Harmful if swallowed

Scientific literature

Related literature

2 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 2)

2021: number of articles 120212025: number of articles 12025

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Adenine phosphate · 70700-30-0 · 52175-10-7 · Adenine phosphate salt · 1H-Purin-6-amine, phosphate · EINECS 257-702-7 · RUT8S5GS8Z · 1H-Purin-6-amine, phosphate (1:1) · ADENINE PHOSPHATE [WHO-DD] · RefChem:552971 · DTXCID20122697 · 257-702-7 · 633-221-1 · 7H-Purin-6-amine phosphate · 6-Aminopurine phosphate
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/198277
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Adenine phosphate (CAS 70700-30-0), C₅H₈N₅O₄P - 3D ball-and-stick molecular model, engraved element symbols (C H N O P), MolGod STL previewDownload image

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Adenine phosphate (CAS 70700-30-0), C₅H₈N₅O₄P - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Adenine phosphate · 70700-30-0
InChIKey
CCHNOBQMQBSRHQ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Adenine phosphate (CAS 70700-30-0)
License & provenance record
Adenine phosphate (CAS 70700-30-0) →
MolGod molecule record
Adenine phosphate →
Source data
PubChem CID 198277 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
10753d6552d22d520a4bd9265b9ad2af1815bc39b79d7b84f4e05f8de7b0cb60
MD5 (STL)
0e69cf34c88525531b8b2d2ed25eb51d
Model identifier
MG-STL-70700-30-0
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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