[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid

C10H14N5O4P — CID 54118181

IUPAC[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2CCC(O)C=CP(=O)(O)O
InChIInChI=1S/C10H14N5O4P/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-7(16)2-4-20(17,18)19/h2,4-7,16H,1,3H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyNLUMHPSLOZDFSR-UHFFFAOYSA-N
MW299.23 g/mol
LogP-0.15
Rot. Bonds5

About [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid

[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid (PubChem CID 54118181) has the molecular formula C10H14N5O4P and a molecular weight of 299.23 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
PubChem CID54118181
Molecular FormulaC10H14N5O4P
Molecular Weight299.23 g/mol
Exact Mass299.08
IUPAC Name[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid
SMILESNc1ncnc2c1ncn2CCC(O)C=CP(=O)(O)O
InChIInChI=1S/C10H14N5O4P/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-7(16)2-4-20(17,18)19/h2,4-7,16H,1,3H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyNLUMHPSLOZDFSR-UHFFFAOYSA-N
XLogP-0.15
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 5-0.15
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

[(E,3R)-4-(6-aminopurin-9-yl)-3-hydroxybut-1-enyl]phosphonic acid
CID 67880433
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
[(E)-3-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880407
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid?
The IUPAC name of [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid (CID 54118181) is [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid is Nc1ncnc2c1ncn2CCC(O)C=CP(=O)(O)O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid?
The InChIKey is NLUMHPSLOZDFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O4P/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-7(16)2-4-20(17,18)19/h2,4-7,16H,1,3H2,(H2,11,12,13)(H2,17,18,19).
What are the key properties of [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid?
[5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid has a molecular weight of 299.23 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3-hydroxypent-1-enyl]phosphonic acid is sourced from PubChem (CID 54118181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).