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

C10H16N5O5P — CID 3009295

IUPAC[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
SMILESNc1ncnc2c1ncn2OCC(CO)CCP(=O)(O)O
InChIInChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)20-4-7(3-16)1-2-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyDYDPNLWANRXLSG-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.99
Rot. Bonds7

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

[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid (PubChem CID 3009295) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
PubChem CID3009295
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
SMILESNc1ncnc2c1ncn2OCC(CO)CCP(=O)(O)O
InChIInChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)20-4-7(3-16)1-2-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyDYDPNLWANRXLSG-UHFFFAOYSA-N
XLogP-0.99
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
CID 54445311
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544

Frequently Asked Questions

What is the IUPAC name of [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid?
The IUPAC name of [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid (CID 3009295) is [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid?
The canonical SMILES for [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid is Nc1ncnc2c1ncn2OCC(CO)CCP(=O)(O)O.
What is the InChIKey of [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid?
The InChIKey is DYDPNLWANRXLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)20-4-7(3-16)1-2-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19).
What are the key properties of [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid?
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 3009295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).