(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid

C20H26N7O5P — CID 67522938

IUPAC(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1)C(=O)O
InChIInChI=1S/C20H26N7O5P/c1-13(19(28)29)26-33(30,32-15-5-3-2-4-6-15)12-31-10-9-27-11-22-16-17(23-14-7-8-14)24-20(21)25-18(16)27/h2-6,11,13-14H,7-10,12H2,1H3,(H,26,30)(H,28,29)(H3,21,23,24,25)/t13-,33?/m0/s1
InChIKeyNVUHIPHNKXIBOE-OHFQDIGNSA-N
MW475.45 g/mol
LogP2.29
Rot. Bonds12

About (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 67522938) has the molecular formula C20H26N7O5P and a molecular weight of 475.45 g/mol. Its IUPAC name is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
PubChem CID67522938
Molecular FormulaC20H26N7O5P
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1)C(=O)O
InChIInChI=1S/C20H26N7O5P/c1-13(19(28)29)26-33(30,32-15-5-3-2-4-6-15)12-31-10-9-27-11-22-16-17(23-14-7-8-14)24-20(21)25-18(16)27/h2-6,11,13-14H,7-10,12H2,1H3,(H,26,30)(H,28,29)(H3,21,23,24,25)/t13-,33?/m0/s1
InChIKeyNVUHIPHNKXIBOE-OHFQDIGNSA-N
XLogP2.29
TPSA166.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
CID 67522929
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-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[[(1S)-1-carboxyethyl]amino]butan-2-yl]-oxophosphanium
CID 71127564
ethyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;tetrakis(propan-2-amine);propan-2-yl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate;tetrahydrochloride
CID 158670973
2-methylpropyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496362
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
propyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496358
methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711688
propan-2-yl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496360
ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid (CID 67522938) is (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is NVUHIPHNKXIBOE-OHFQDIGNSA-N. The full InChI is InChI=1S/C20H26N7O5P/c1-13(19(28)29)26-33(30,32-15-5-3-2-4-6-15)12-31-10-9-27-11-22-16-17(23-14-7-8-14)24-20(21)25-18(16)27/h2-6,11,13-14H,7-10,12H2,1H3,(H,26,30)(H,28,29)(H3,21,23,24,25)/t13-,33?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 475.45 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 67522938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).