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

C9H15N5O8P2 — CID 136638197

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
SMILESCOP(=O)(O)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N5O8P2/c1-20-24(18,19)22-23(16,17)5-21-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H3,10,12,13,15)
InChIKeyQKFZKMVJQFHTIS-UHFFFAOYSA-N
MW383.19 g/mol
LogP-0.38
Rot. Bonds8

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

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid (PubChem CID 136638197) has the molecular formula C9H15N5O8P2 and a molecular weight of 383.19 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
PubChem CID136638197
Molecular FormulaC9H15N5O8P2
Molecular Weight383.19 g/mol
Exact Mass383.04
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
SMILESCOP(=O)(O)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N5O8P2/c1-20-24(18,19)22-23(16,17)5-21-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H3,10,12,13,15)
InChIKeyQKFZKMVJQFHTIS-UHFFFAOYSA-N
XLogP-0.38
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
[(E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635839
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid
CID 136953531
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
CID 163497502
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 136635836
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid
CID 167219474
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid (CID 136638197) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid is COP(=O)(O)OP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid?
The InChIKey is QKFZKMVJQFHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O8P2/c1-20-24(18,19)22-23(16,17)5-21-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H3,10,12,13,15).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid has a molecular weight of 383.19 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 136638197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).