2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C8H14N5O11P3 — CID 135485600

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1nc2c(ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H14N5O11P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-22-4-25(15,16)23-27(20,21)24-26(17,18)19/h3H,1-2,4H2,(H,15,16)(H,20,21)(H2,17,18,19)(H3,9,11,12,14)
InChIKeyWIQKIFHQKGWZBQ-UHFFFAOYSA-N
MW449.15 g/mol
LogP-0.91
Rot. Bonds9

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 135485600) has the molecular formula C8H14N5O11P3 and a molecular weight of 449.15 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID135485600
Molecular FormulaC8H14N5O11P3
Molecular Weight449.15 g/mol
Exact Mass448.99
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1nc2c(ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H14N5O11P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-22-4-25(15,16)23-27(20,21)24-26(17,18)19/h3H,1-2,4H2,(H,15,16)(H,20,21)(H2,17,18,19)(H3,9,11,12,14)
InChIKeyWIQKIFHQKGWZBQ-UHFFFAOYSA-N
XLogP-0.91
TPSA249.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500449.15
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635839
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid
CID 136953531
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 137046969
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
CID 163497502

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 135485600) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1nc2c(ncn2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is WIQKIFHQKGWZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N5O11P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-22-4-25(15,16)23-27(20,21)24-26(17,18)19/h3H,1-2,4H2,(H,15,16)(H,20,21)(H2,17,18,19)(H3,9,11,12,14).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 449.15 g/mol, XLogP of -0.91, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 135485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).