2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

C8H10N5O10P3-4 — CID 44581912

IUPAC2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESNc1ncnc2c1ncn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)/p-4
InChIKeyMELHEUHXJKQZNC-UHFFFAOYSA-J
MW429.12 g/mol
LogP-2.73
Rot. Bonds9

About 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (PubChem CID 44581912) has the molecular formula C8H10N5O10P3-4 and a molecular weight of 429.12 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
PubChem CID44581912
Molecular FormulaC8H10N5O10P3-4
Molecular Weight429.12 g/mol
Exact Mass428.97
IUPAC Name2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESNc1ncnc2c1ncn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)/p-4
InChIKeyMELHEUHXJKQZNC-UHFFFAOYSA-J
XLogP-2.73
TPSA240.76 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.12
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (CID 44581912) is 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is Nc1ncnc2c1ncn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The InChIKey is MELHEUHXJKQZNC-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)/p-4.
What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate has a molecular weight of 429.12 g/mol, XLogP of -2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is sourced from PubChem (CID 44581912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).