[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate

C8H12N5O5P — CID 134423839

IUPAC[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
SMILESCOC(OP(=O)(O)OC)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H12N5O5P/c1-16-8(18-19(14,15)17-2)13-4-12-5-6(9)10-3-11-7(5)13/h3-4,8H,1-2H3,(H,14,15)(H2,9,10,11)
InChIKeyQKZFBYOUKIOCOJ-UHFFFAOYSA-N
MW289.19 g/mol
LogP0.27
Rot. Bonds5

About [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate

[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate (PubChem CID 134423839) has the molecular formula C8H12N5O5P and a molecular weight of 289.19 g/mol. Its IUPAC name is [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
PubChem CID134423839
Molecular FormulaC8H12N5O5P
Molecular Weight289.19 g/mol
Exact Mass289.06
IUPAC Name[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
SMILESCOC(OP(=O)(O)OC)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H12N5O5P/c1-16-8(18-19(14,15)17-2)13-4-12-5-6(9)10-3-11-7(5)13/h3-4,8H,1-2H3,(H,14,15)(H2,9,10,11)
InChIKeyQKZFBYOUKIOCOJ-UHFFFAOYSA-N
XLogP0.27
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(6-aminopurin-9-yl)-methoxymethyl] methyl 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

[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
9-[2-[ethyl(methyl)amino]-1-methoxyethyl]purin-6-amine
CID 170584752
[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid
CID 87775967

Frequently Asked Questions

What is the IUPAC name of [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate?
The IUPAC name of [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate (CID 134423839) is [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate.
What is the SMILES notation for [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate?
The canonical SMILES for [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate is COC(OP(=O)(O)OC)n1cnc2c(N)ncnc21.
What is the InChIKey of [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate?
The InChIKey is QKZFBYOUKIOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O5P/c1-16-8(18-19(14,15)17-2)13-4-12-5-6(9)10-3-11-7(5)13/h3-4,8H,1-2H3,(H,14,15)(H2,9,10,11).
What are the key properties of [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate?
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate has a molecular weight of 289.19 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate is sourced from PubChem (CID 134423839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).