[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H18N5O11P3 — CID 11713063

IUPAC[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2ncn(C(CCO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c12
InChIInChI=1S/C10H18N5O11P3/c11-9-8-10(13-4-12-9)14-5-15(8)7(1-2-16)3-24-6-27(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)
InChIKeyGIONJSGFAXEEGE-UHFFFAOYSA-N
MW477.20 g/mol
LogP-0.28
Rot. Bonds11

About [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 11713063) has the molecular formula C10H18N5O11P3 and a molecular weight of 477.20 g/mol. Its IUPAC name is [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID11713063
Molecular FormulaC10H18N5O11P3
Molecular Weight477.20 g/mol
Exact Mass477.02
IUPAC Name[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2ncn(C(CCO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c12
InChIInChI=1S/C10H18N5O11P3/c11-9-8-10(13-4-12-9)14-5-15(8)7(1-2-16)3-24-6-27(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)
InChIKeyGIONJSGFAXEEGE-UHFFFAOYSA-N
XLogP-0.28
TPSA249.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-aminopurin-7-yl)-4-fluorobutoxy]methylphosphonic acid
CID 11151317
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810
tetralithium;[3-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 11605759
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
methane;7-propan-2-ylpurin-6-amine
CID 161152201
1-(6-aminopurin-7-yl)ethanol
CID 69202228
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 16728931
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
CID 3615191

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 11713063) is [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2ncn(C(CCO)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c12.
What is the InChIKey of [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is GIONJSGFAXEEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N5O11P3/c11-9-8-10(13-4-12-9)14-5-15(8)7(1-2-16)3-24-6-27(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).
What are the key properties of [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 477.20 g/mol, XLogP of -0.28, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-7-yl)-4-hydroxybutoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 11713063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).