[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid

C13H22N5O5P — CID 11371805

IUPAC[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
SMILESCC(C)Nc1ncnc2c1ncn2C(CO)CCOCP(=O)(O)O
InChIInChI=1S/C13H22N5O5P/c1-9(2)17-12-11-13(15-6-14-12)18(7-16-11)10(5-19)3-4-23-8-24(20,21)22/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,14,15,17)(H2,20,21,22)
InChIKeyRYRBHQSAWLMWDI-UHFFFAOYSA-N
MW359.32 g/mol
LogP0.72
Rot. Bonds9

About [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid

[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid (PubChem CID 11371805) has the molecular formula C13H22N5O5P and a molecular weight of 359.32 g/mol. Its IUPAC name is [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
PubChem CID11371805
Molecular FormulaC13H22N5O5P
Molecular Weight359.32 g/mol
Exact Mass359.14
IUPAC Name[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
SMILESCC(C)Nc1ncnc2c1ncn2C(CO)CCOCP(=O)(O)O
InChIInChI=1S/C13H22N5O5P/c1-9(2)17-12-11-13(15-6-14-12)18(7-16-11)10(5-19)3-4-23-8-24(20,21)22/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,14,15,17)(H2,20,21,22)
InChIKeyRYRBHQSAWLMWDI-UHFFFAOYSA-N
XLogP0.72
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 50.72
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

[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
CID 11153144
9-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]-N-methylpurin-6-amine;9-[1-[di(propan-2-yloxy)phosphorylmethoxy]hexan-3-yl]-N-methylpurin-6-amine;3-[6-(methylamino)purin-9-yl]hexan-1-ol;3-[6-(methylamino)purin-9-yl]hexoxymethylphosphonic acid;3-[6-(methylamino)purin-9-yl]hexoxymethyl-propan-2-yloxyphosphinic acid
CID 161312003
[3-[6-(diethylamino)purin-9-yl]-4-trityloxybutoxy]methylphosphonic acid
CID 69305708
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxy-[[4-hydroxy-3-[6-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)purin-9-yl]butoxy]methyl]phosphinic acid
CID 87775815
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[(2S,6R)-4-(2-methoxyethyl)-6-[6-(propan-2-ylamino)purin-9-yl]morpholin-2-yl]methanol
CID 46944057
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
CID 99839843
4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
CID 58657756

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid?
The IUPAC name of [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid (CID 11371805) is [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid.
What is the SMILES notation for [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid?
The canonical SMILES for [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid is CC(C)Nc1ncnc2c1ncn2C(CO)CCOCP(=O)(O)O.
What is the InChIKey of [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid?
The InChIKey is RYRBHQSAWLMWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O5P/c1-9(2)17-12-11-13(15-6-14-12)18(7-16-11)10(5-19)3-4-23-8-24(20,21)22/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,14,15,17)(H2,20,21,22).
What are the key properties of [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid?
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid has a molecular weight of 359.32 g/mol, XLogP of 0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid is sourced from PubChem (CID 11371805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).