[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate

C11H19N5O8P2 — CID 143349879

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
SMILESCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OP(=O)(OC)OC
InChIInChI=1S/C11H19N5O8P2/c1-20-25(18,24-26(19,21-2)22-3)7-23-5-4-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,4-5,7H2,1-3H3,(H3,12,14,15,17)
InChIKeyJTWBPUWSSMTEGR-UHFFFAOYSA-N
MW411.25 g/mol
LogP0.93
Rot. Bonds10

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate (PubChem CID 143349879) has the molecular formula C11H19N5O8P2 and a molecular weight of 411.25 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
PubChem CID143349879
Molecular FormulaC11H19N5O8P2
Molecular Weight411.25 g/mol
Exact Mass411.07
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
SMILESCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OP(=O)(OC)OC
InChIInChI=1S/C11H19N5O8P2/c1-20-25(18,24-26(19,21-2)22-3)7-23-5-4-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,4-5,7H2,1-3H3,(H3,12,14,15,17)
InChIKeyJTWBPUWSSMTEGR-UHFFFAOYSA-N
XLogP0.93
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
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-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257
2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine
CID 161200030
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
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-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953538
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014441

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate (CID 143349879) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate is COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OP(=O)(OC)OC.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate?
The InChIKey is JTWBPUWSSMTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O8P2/c1-20-25(18,24-26(19,21-2)22-3)7-23-5-4-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,4-5,7H2,1-3H3,(H3,12,14,15,17).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate has a molecular weight of 411.25 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate is sourced from PubChem (CID 143349879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).