[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid

C9H14N5O4P — CID 146313430

IUPAC[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)CCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h4-6,15H,1-3H2,(H2,10,11,12)(H2,16,17,18)/t6-/m1/s1
InChIKeyOPBPMQYJMKAEPX-ZCFIWIBFSA-N
MW287.22 g/mol
LogP-0.66
Rot. Bonds5

About [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid

[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid (PubChem CID 146313430) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
PubChem CID146313430
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C[C@H](O)CCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h4-6,15H,1-3H2,(H2,10,11,12)(H2,16,17,18)/t6-/m1/s1
InChIKeyOPBPMQYJMKAEPX-ZCFIWIBFSA-N
XLogP-0.66
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-0.66
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

[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
CID 54118181
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
[3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-2-hydroxypropyl]phosphonic acid
CID 57408545
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid?
The IUPAC name of [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid (CID 146313430) is [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid?
The canonical SMILES for [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid is Nc1ncnc2c1ncn2C[C@H](O)CCP(=O)(O)O.
What is the InChIKey of [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid?
The InChIKey is OPBPMQYJMKAEPX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)3-6(15)1-2-19(16,17)18/h4-6,15H,1-3H2,(H2,10,11,12)(H2,16,17,18)/t6-/m1/s1.
What are the key properties of [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid?
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid has a molecular weight of 287.22 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 146313430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).