1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid

C9H16N5O4P — CID 137099740

IUPAC1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c1NCN=C2N)OCP(=O)(O)O
InChIInChI=1S/C9H16N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4,6,12H,2-3,5H2,1H3,(H2,10,11)(H2,15,16,17)
InChIKeyPTJYTMIDEAMWOB-UHFFFAOYSA-N
MW289.23 g/mol
LogP-0.49
Rot. Bonds5

About 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid

1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 137099740) has the molecular formula C9H16N5O4P and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid
PubChem CID137099740
Molecular FormulaC9H16N5O4P
Molecular Weight289.23 g/mol
Exact Mass289.09
IUPAC Name1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c1NCN=C2N)OCP(=O)(O)O
InChIInChI=1S/C9H16N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4,6,12H,2-3,5H2,1H3,(H2,10,11)(H2,15,16,17)
InChIKeyPTJYTMIDEAMWOB-UHFFFAOYSA-N
XLogP-0.49
TPSA134.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, (((1R)-2-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-1-methylethoxy)methyl)-
CID 135484516
(S)-Pmpg
CID 135443741
Isopropyl-9-[2-(phosphonomethoxy)ethyl]guanine
CID 135461800
9-[2-(1-Phosphonobutan-2-yloxy)ethyl]hypoxanthine
CID 135867626
9-[2-(Phosphonomethoxy)ethyl]-6-mercaptopurine
CID 3001861
Phosphonic acid, ((2-(2-amino-1,6-dihydro-6-thioxo-9H-purin-9-yl)ethoxy)methyl)-
CID 3001862
2-Amino-6-mercapto-7-[2-(phosphonomethoxy)ethyl]purine
CID 3001863
9-[2-(Diisopropoxyphosphorylmethoxy)ethyl]purine-6-thiol
CID 3001865
9-(2-(Phosphonomethoxy)-3-(trimethylammonio)propyl)guanine
CID 135439595
[(1S)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]propoxy]methylphosphonic acid
CID 135508802
[(1R)-1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]propoxy]methylphosphonic acid
CID 135508803
[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 44591299

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid (CID 137099740) is 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid is CC(Cn1cnc2c1NCN=C2N)OCP(=O)(O)O.
What is the InChIKey of 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is PTJYTMIDEAMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h4,6,12H,2-3,5H2,1H3,(H2,10,11)(H2,15,16,17).
What are the key properties of 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid?
1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 289.23 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,3-dihydropurin-9-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 137099740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).