3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid

C11H17N6O4P — CID 68813433

IUPAC3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
SMILESC=C(Cn1cnc2c(N)nc(N)nc21)C(C)OCP(=O)(O)O
InChIInChI=1S/C11H17N6O4P/c1-6(7(2)21-5-22(18,19)20)3-17-4-14-8-9(12)15-11(13)16-10(8)17/h4,7H,1,3,5H2,2H3,(H2,18,19,20)(H4,12,13,15,16)
InChIKeyPDIPEZWVZUQMRG-UHFFFAOYSA-N
MW328.27 g/mol
LogP0.09
Rot. Bonds6

About 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid

3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid (PubChem CID 68813433) has the molecular formula C11H17N6O4P and a molecular weight of 328.27 g/mol. Its IUPAC name is 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
PubChem CID68813433
Molecular FormulaC11H17N6O4P
Molecular Weight328.27 g/mol
Exact Mass328.10
IUPAC Name3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
SMILESC=C(Cn1cnc2c(N)nc(N)nc21)C(C)OCP(=O)(O)O
InChIInChI=1S/C11H17N6O4P/c1-6(7(2)21-5-22(18,19)20)3-17-4-14-8-9(12)15-11(13)16-10(8)17/h4,7H,1,3,5H2,2H3,(H2,18,19,20)(H4,12,13,15,16)
InChIKeyPDIPEZWVZUQMRG-UHFFFAOYSA-N
XLogP0.09
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
9-[(2S)-3-methoxy-2-methylpropyl]purine-2,6-diamine
CID 163571544
(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
CID 143717485
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid?
The IUPAC name of 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid (CID 68813433) is 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid.
What is the SMILES notation for 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid?
The canonical SMILES for 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid is C=C(Cn1cnc2c(N)nc(N)nc21)C(C)OCP(=O)(O)O.
What is the InChIKey of 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid?
The InChIKey is PDIPEZWVZUQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N6O4P/c1-6(7(2)21-5-22(18,19)20)3-17-4-14-8-9(12)15-11(13)16-10(8)17/h4,7H,1,3,5H2,2H3,(H2,18,19,20)(H4,12,13,15,16).
What are the key properties of 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid?
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid has a molecular weight of 328.27 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid is sourced from PubChem (CID 68813433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).