[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid

C11H16N5O4P — CID 25212692

IUPAC[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
SMILESC=C(COCP(=O)(O)O)C(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16N5O4P/c1-7(3-20-6-21(17,18)19)8(2)16-5-15-9-10(12)13-4-14-11(9)16/h4-5,8H,1,3,6H2,2H3,(H2,12,13,14)(H2,17,18,19)
InChIKeyRJWGKXSPPBIPOS-UHFFFAOYSA-N
MW313.25 g/mol
LogP0.68
Rot. Bonds6

About [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid

[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid (PubChem CID 25212692) has the molecular formula C11H16N5O4P and a molecular weight of 313.25 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
PubChem CID25212692
Molecular FormulaC11H16N5O4P
Molecular Weight313.25 g/mol
Exact Mass313.09
IUPAC Name[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
SMILESC=C(COCP(=O)(O)O)C(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H16N5O4P/c1-7(3-20-6-21(17,18)19)8(2)16-5-15-9-10(12)13-4-14-11(9)16/h4-5,8H,1,3,6H2,2H3,(H2,12,13,14)(H2,17,18,19)
InChIKeyRJWGKXSPPBIPOS-UHFFFAOYSA-N
XLogP0.68
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
3-(6-aminopurin-7-yl)butoxymethylphosphonic acid
CID 11460810

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid?
The IUPAC name of [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid (CID 25212692) is [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid?
The canonical SMILES for [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid is C=C(COCP(=O)(O)O)C(C)n1cnc2c(N)ncnc21.
What is the InChIKey of [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid?
The InChIKey is RJWGKXSPPBIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O4P/c1-7(3-20-6-21(17,18)19)8(2)16-5-15-9-10(12)13-4-14-11(9)16/h4-5,8H,1,3,6H2,2H3,(H2,12,13,14)(H2,17,18,19).
What are the key properties of [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid?
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid has a molecular weight of 313.25 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid is sourced from PubChem (CID 25212692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).