(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C5H9N6O10P3 — CID 87195963

IUPAC(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1nc(N)c2ncn(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1
InChIInChI=1S/C5H9N6O10P3/c6-3-2-4(10-5(7)9-3)11(1-8-2)19-23(15,16)21-24(17,18)20-22(12,13)14/h1H,(H,15,16)(H,17,18)(H2,12,13,14)(H4,6,7,9,10)
InChIKeyQFNGINWTGHXCAR-UHFFFAOYSA-N
MW406.08 g/mol
LogP-1.25
Rot. Bonds6

About (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 87195963) has the molecular formula C5H9N6O10P3 and a molecular weight of 406.08 g/mol. Its IUPAC name is (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID87195963
Molecular FormulaC5H9N6O10P3
Molecular Weight406.08 g/mol
Exact Mass405.96
IUPAC Name(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1nc(N)c2ncn(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1
InChIInChI=1S/C5H9N6O10P3/c6-3-2-4(10-5(7)9-3)11(1-8-2)19-23(15,16)21-24(17,18)20-22(12,13)14/h1H,(H,15,16)(H,17,18)(H2,12,13,14)(H4,6,7,9,10)
InChIKeyQFNGINWTGHXCAR-UHFFFAOYSA-N
XLogP-1.25
TPSA255.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.08
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate 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

sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
CID 157061719
4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid
CID 3009294
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125369
[[(2R,3R,5S)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56683772
[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125367
3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
CID 57189228
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
[[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 74379710

Frequently Asked Questions

What is the IUPAC name of (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 87195963) is (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1nc(N)c2ncn(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1.
What is the InChIKey of (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is QFNGINWTGHXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N6O10P3/c6-3-2-4(10-5(7)9-3)11(1-8-2)19-23(15,16)21-24(17,18)20-22(12,13)14/h1H,(H,15,16)(H,17,18)(H2,12,13,14)(H4,6,7,9,10).
What are the key properties of (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 406.08 g/mol, XLogP of -1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).