4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid

C9H15N6O4P — CID 3009294

IUPAC4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid
SMILESNc1nc(N)c2ncn(OCCCCP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(5-12-6)19-3-1-2-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H4,10,11,13,14)
InChIKeyXIIGZETZZWYHHQ-UHFFFAOYSA-N
MW302.23 g/mol
LogP-0.62
Rot. Bonds6

About 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid

4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid (PubChem CID 3009294) has the molecular formula C9H15N6O4P and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid.

Molecular Properties

Compound Name4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid
PubChem CID3009294
Molecular FormulaC9H15N6O4P
Molecular Weight302.23 g/mol
Exact Mass302.09
IUPAC Name4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid
SMILESNc1nc(N)c2ncn(OCCCCP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(5-12-6)19-3-1-2-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H4,10,11,13,14)
InChIKeyXIIGZETZZWYHHQ-UHFFFAOYSA-N
XLogP-0.62
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine
CID 57050115
(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87195963
3-(2,6-diaminopurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795209
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
CID 57189228
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid?
The IUPAC name of 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid (CID 3009294) is 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid.
What is the SMILES notation for 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid?
The canonical SMILES for 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid is Nc1nc(N)c2ncn(OCCCCP(=O)(O)O)c2n1.
What is the InChIKey of 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid?
The InChIKey is XIIGZETZZWYHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(5-12-6)19-3-1-2-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H4,10,11,13,14).
What are the key properties of 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid?
4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid has a molecular weight of 302.23 g/mol, XLogP of -0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid is sourced from PubChem (CID 3009294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).