[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid

C12H20N5O6P — CID 11350247

IUPAC[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
SMILESCOCCNc1ncnc2c1ncn2CC(O)COCP(=O)(O)O
InChIInChI=1S/C12H20N5O6P/c1-22-3-2-13-11-10-12(15-6-14-11)17(7-16-10)4-9(18)5-23-8-24(19,20)21/h6-7,9,18H,2-5,8H2,1H3,(H,13,14,15)(H2,19,20,21)
InChIKeyUTCPWGUGUUTUMN-UHFFFAOYSA-N
MW361.30 g/mol
LogP-0.60
Rot. Bonds10

About [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid

[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid (PubChem CID 11350247) has the molecular formula C12H20N5O6P and a molecular weight of 361.30 g/mol. Its IUPAC name is [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
PubChem CID11350247
Molecular FormulaC12H20N5O6P
Molecular Weight361.30 g/mol
Exact Mass361.12
IUPAC Name[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
SMILESCOCCNc1ncnc2c1ncn2CC(O)COCP(=O)(O)O
InChIInChI=1S/C12H20N5O6P/c1-22-3-2-13-11-10-12(15-6-14-11)17(7-16-10)4-9(18)5-23-8-24(19,20)21/h6-7,9,18H,2-5,8H2,1H3,(H,13,14,15)(H2,19,20,21)
InChIKeyUTCPWGUGUUTUMN-UHFFFAOYSA-N
XLogP-0.60
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11165232
[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 6320129
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
CID 99839843
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 138554856
disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11441870
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
methoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
CID 126762134
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid?
The IUPAC name of [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid (CID 11350247) is [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid.
What is the SMILES notation for [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid?
The canonical SMILES for [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid is COCCNc1ncnc2c1ncn2CC(O)COCP(=O)(O)O.
What is the InChIKey of [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid?
The InChIKey is UTCPWGUGUUTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O6P/c1-22-3-2-13-11-10-12(15-6-14-11)17(7-16-10)4-9(18)5-23-8-24(19,20)21/h6-7,9,18H,2-5,8H2,1H3,(H,13,14,15)(H2,19,20,21).
What are the key properties of [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid?
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid has a molecular weight of 361.30 g/mol, XLogP of -0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid is sourced from PubChem (CID 11350247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).