tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

C10H14Li4N5O11P3 — CID 11605759

IUPACtetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESNc1ncnc2ncn(C(CO)CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c12.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C10H18N5O11P3.4Li/c11-9-8-10(13-4-12-9)14-5-15(8)7(3-16)1-2-24-6-27(17,18)25-29(22,23)26-28(19,20)21;;;;/h4-5,7,16H,1-3,6H2,(H,17,18)(H,22,23)(H2,11,12,13)(H2,19,20,21);;;;/q;4*+1/p-4
InChIKeyZHTXTXQVMQBJSX-UHFFFAOYSA-J
MW500.93 g/mol
LogP-14.79
Rot. Bonds11

About tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate

tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (PubChem CID 11605759) has the molecular formula C10H14Li4N5O11P3 and a molecular weight of 500.93 g/mol. Its IUPAC name is tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.

Molecular Properties

Compound Nametetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
PubChem CID11605759
Molecular FormulaC10H14Li4N5O11P3
Molecular Weight500.93 g/mol
Exact Mass501.05
IUPAC Nametetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
SMILESNc1ncnc2ncn(C(CO)CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c12.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C10H18N5O11P3.4Li/c11-9-8-10(13-4-12-9)14-5-15(8)7(3-16)1-2-24-6-27(17,18)25-29(22,23)26-28(19,20)21;;;;/h4-5,7,16H,1-3,6H2,(H,17,18)(H,22,23)(H2,11,12,13)(H2,19,20,21);;;;/q;4*+1/p-4
InChIKeyZHTXTXQVMQBJSX-UHFFFAOYSA-J
XLogP-14.79
TPSA260.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 5-14.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810
[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
CID 11151317
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11713063
2-(6-aminopurin-7-yl)pent-4-en-1-ol
CID 10632666
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
methane;7-propan-2-ylpurin-6-amine
CID 161152201
1-(6-aminopurin-7-yl)ethanol
CID 69202228
[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
CID 11153144
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
3-(6-aminopurin-7-yl)propane-1,2-diol
CID 20847387

Frequently Asked Questions

What is the IUPAC name of tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The IUPAC name of tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate (CID 11605759) is tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate.
What is the SMILES notation for tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The canonical SMILES for tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is Nc1ncnc2ncn(C(CO)CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c12.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
The InChIKey is ZHTXTXQVMQBJSX-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H18N5O11P3.4Li/c11-9-8-10(13-4-12-9)14-5-15(8)7(3-16)1-2-24-6-27(17,18)25-29(22,23)26-28(19,20)21;;;;/h4-5,7,16H,1-3,6H2,(H,17,18)(H,22,23)(H2,11,12,13)(H2,19,20,21);;;;/q;4*+1/p-4.
What are the key properties of tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate?
tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate has a molecular weight of 500.93 g/mol, XLogP of -14.79, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate is sourced from PubChem (CID 11605759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).