2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid

C14H23N6O6P — CID 44583132

IUPAC2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O
InChIInChI=1S/C14H23N6O6P/c1-8(2)5-9(13(21)22)17-11-10-12(19-14(15)18-11)20(6-16-10)3-4-26-7-27(23,24)25/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)(H2,23,24,25)(H3,15,17,18,19)
InChIKeyDEEUGKIRFCJZIU-UHFFFAOYSA-N
MW402.35 g/mol
LogP0.47
Rot. Bonds10

About 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid

2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid (PubChem CID 44583132) has the molecular formula C14H23N6O6P and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
PubChem CID44583132
Molecular FormulaC14H23N6O6P
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC Name2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O
InChIInChI=1S/C14H23N6O6P/c1-8(2)5-9(13(21)22)17-11-10-12(19-14(15)18-11)20(6-16-10)3-4-26-7-27(23,24)25/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)(H2,23,24,25)(H3,15,17,18,19)
InChIKeyDEEUGKIRFCJZIU-UHFFFAOYSA-N
XLogP0.47
TPSA185.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
CID 67522929
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 159123861
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid (CID 44583132) is 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid?
The InChIKey is DEEUGKIRFCJZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N6O6P/c1-8(2)5-9(13(21)22)17-11-10-12(19-14(15)18-11)20(6-16-10)3-4-26-7-27(23,24)25/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)(H2,23,24,25)(H3,15,17,18,19).
What are the key properties of 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid?
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid has a molecular weight of 402.35 g/mol, XLogP of 0.47, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 44583132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).