2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane

C20H39N6O4P — CID 143387020

IUPAC2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
SMILESC=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCC.CC(C)C.CCC
InChIInChI=1S/C13H21N6O4P.C4H10.C3H8/c1-3-5-15-11-10-12(18-13(14)17-11)19(8-16-10)6-7-22-9-24(20,21)23-4-2;1-4(2)3;1-3-2/h3,8H,1,4-7,9H2,2H3,(H,20,21)(H3,14,15,17,18);4H,1-3H3;3H2,1-2H3
InChIKeyPJFJLEVBMXIAMZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.28
Rot. Bonds10

About 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane

2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane (PubChem CID 143387020) has the molecular formula C20H39N6O4P and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane.

Molecular Properties

Compound Name2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
PubChem CID143387020
Molecular FormulaC20H39N6O4P
Molecular Weight458.54 g/mol
Exact Mass458.28
IUPAC Name2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
SMILESC=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCC.CC(C)C.CCC
InChIInChI=1S/C13H21N6O4P.C4H10.C3H8/c1-3-5-15-11-10-12(18-13(14)17-11)19(8-16-10)6-7-22-9-24(20,21)23-4-2;1-4(2)3;1-3-2/h3,8H,1,4-7,9H2,2H3,(H,20,21)(H3,14,15,17,18);4H,1-3H3;3H2,1-2H3
InChIKeyPJFJLEVBMXIAMZ-UHFFFAOYSA-N
XLogP4.28
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
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
hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 143387189
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
CID 118968337
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane?
The IUPAC name of 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane (CID 143387020) is 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane.
What is the SMILES notation for 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane?
The canonical SMILES for 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane is C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCC.CC(C)C.CCC.
What is the InChIKey of 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane?
The InChIKey is PJFJLEVBMXIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N6O4P.C4H10.C3H8/c1-3-5-15-11-10-12(18-13(14)17-11)19(8-16-10)6-7-22-9-24(20,21)23-4-2;1-4(2)3;1-3-2/h3,8H,1,4-7,9H2,2H3,(H,20,21)(H3,14,15,17,18);4H,1-3H3;3H2,1-2H3.
What are the key properties of 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane?
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane has a molecular weight of 458.54 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane is sourced from PubChem (CID 143387020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).