2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

C35H53N11O11P2 — CID 159087368

IUPAC2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCCC)nc(N)nc21)Oc1ccccc1.CCCOc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C24H35N6O6P.C11H18N5O5P/c1-4-6-14-35-23(31)18(3)29-37(32,36-19-10-8-7-9-11-19)17-33-15-12-30-16-26-20-21(30)27-24(25)28-22(20)34-13-5-2;1-2-4-21-10-8-9(14-11(12)15-10)16(6-13-8)3-5-20-7-22(17,18)19/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,29,32)(H2,25,27,28);6H,2-5,7H2,1H3,(H2,12,14,15)(H2,17,18,19)/t18-,37?;/m0./s1
InChIKeyKBPNAFQNHDGKIW-IWHJNVDYSA-N
MW865.82 g/mol
LogP4.11
Rot. Bonds24

About 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 159087368) has the molecular formula C35H53N11O11P2 and a molecular weight of 865.82 g/mol. Its IUPAC name is 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID159087368
Molecular FormulaC35H53N11O11P2
Molecular Weight865.82 g/mol
Exact Mass865.34
IUPAC Name2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCCC)nc(N)nc21)Oc1ccccc1.CCCOc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C24H35N6O6P.C11H18N5O5P/c1-4-6-14-35-23(31)18(3)29-37(32,36-19-10-8-7-9-11-19)17-33-15-12-30-16-26-20-21(30)27-24(25)28-22(20)34-13-5-2;1-2-4-21-10-8-9(14-11(12)15-10)16(6-13-8)3-5-20-7-22(17,18)19/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,29,32)(H2,25,27,28);6H,2-5,7H2,1H3,(H2,12,14,15)(H2,17,18,19)/t18-,37?;/m0./s1
InChIKeyKBPNAFQNHDGKIW-IWHJNVDYSA-N
XLogP4.11
TPSA298.32 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.82
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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

ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]acetaldehyde;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphinic acid;S-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-oxopropylsulfanylmethoxy)phosphoryl]oxymethyl] ethanethioate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 158507981
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;azane;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-chloropropanoate
CID 161495550

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 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) is 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCCC)nc(N)nc21)Oc1ccccc1.CCCOc1nc(N)nc2c1ncn2CCOCP(=O)(O)O.
What is the InChIKey of 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KBPNAFQNHDGKIW-IWHJNVDYSA-N. The full InChI is InChI=1S/C24H35N6O6P.C11H18N5O5P/c1-4-6-14-35-23(31)18(3)29-37(32,36-19-10-8-7-9-11-19)17-33-15-12-30-16-26-20-21(30)27-24(25)28-22(20)34-13-5-2;1-2-4-21-10-8-9(14-11(12)15-10)16(6-13-8)3-5-20-7-22(17,18)19/h7-11,16,18H,4-6,12-15,17H2,1-3H3,(H,29,32)(H2,25,27,28);6H,2-5,7H2,1H3,(H2,12,14,15)(H2,17,18,19)/t18-,37?;/m0./s1.
What are the key properties of 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 865.82 g/mol, XLogP of 4.11, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159087368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).