[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid

C8H12N5O6P — CID 70980906

IUPAC[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid
SMILESNc1nc2c(ncn2COCCO)c(=O)n1P(=O)(O)O
InChIInChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)13(8)20(16,17)18)10-3-12(6)4-19-2-1-14/h3,14H,1-2,4H2,(H2,9,11)(H2,16,17,18)
InChIKeyVJCOJSMJNYDMQW-UHFFFAOYSA-N
MW305.19 g/mol
LogP-1.92
Rot. Bonds5

About [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid

[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid (PubChem CID 70980906) has the molecular formula C8H12N5O6P and a molecular weight of 305.19 g/mol. Its IUPAC name is [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid
PubChem CID70980906
Molecular FormulaC8H12N5O6P
Molecular Weight305.19 g/mol
Exact Mass305.05
IUPAC Name[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid
SMILESNc1nc2c(ncn2COCCO)c(=O)n1P(=O)(O)O
InChIInChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)13(8)20(16,17)18)10-3-12(6)4-19-2-1-14/h3,14H,1-2,4H2,(H2,9,11)(H2,16,17,18)
InChIKeyVJCOJSMJNYDMQW-UHFFFAOYSA-N
XLogP-1.92
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 5-1.92
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

tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-[(2-amino-6-hydrazinylpurin-9-yl)methoxy]ethanol
CID 67801467
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
CID 14035870
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-iodo-6-methoxypurin-9-yl)methoxy]ethanol
CID 3011674
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid?
The IUPAC name of [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid (CID 70980906) is [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid.
What is the SMILES notation for [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid?
The canonical SMILES for [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid is Nc1nc2c(ncn2COCCO)c(=O)n1P(=O)(O)O.
What is the InChIKey of [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid?
The InChIKey is VJCOJSMJNYDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(15)13(8)20(16,17)18)10-3-12(6)4-19-2-1-14/h3,14H,1-2,4H2,(H2,9,11)(H2,16,17,18).
What are the key properties of [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid?
[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid has a molecular weight of 305.19 g/mol, XLogP of -1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid is sourced from PubChem (CID 70980906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).