3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid

C9H14N5O5P — CID 173320245

IUPAC3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
SMILESO=c1[nH]c(NCCCOCP(=O)(O)O)nc2nc[nH]c12
InChIInChI=1S/C9H14N5O5P/c15-8-6-7(12-4-11-6)13-9(14-8)10-2-1-3-19-5-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,11,12,13,14,15)
InChIKeyBCZIPHKUYLHTMV-UHFFFAOYSA-N
MW303.22 g/mol
LogP-0.40
Rot. Bonds7

About 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid

3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid (PubChem CID 173320245) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid.

Molecular Properties

Compound Name3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
PubChem CID173320245
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
SMILESO=c1[nH]c(NCCCOCP(=O)(O)O)nc2nc[nH]c12
InChIInChI=1S/C9H14N5O5P/c15-8-6-7(12-4-11-6)13-9(14-8)10-2-1-3-19-5-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,11,12,13,14,15)
InChIKeyBCZIPHKUYLHTMV-UHFFFAOYSA-N
XLogP-0.40
TPSA153.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 142637441
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
CID 174593809
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
CID 141073885
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
2-(oxolan-2-ylamino)-1,7-dihydropurin-6-one
CID 139843153

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid?
The IUPAC name of 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid (CID 173320245) is 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid.
What is the SMILES notation for 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid?
The canonical SMILES for 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid is O=c1[nH]c(NCCCOCP(=O)(O)O)nc2nc[nH]c12.
What is the InChIKey of 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid?
The InChIKey is BCZIPHKUYLHTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c15-8-6-7(12-4-11-6)13-9(14-8)10-2-1-3-19-5-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,11,12,13,14,15).
What are the key properties of 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid?
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid is sourced from PubChem (CID 173320245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).