[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid

C31H38N7O5P — CID 140508039

IUPAC[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid
SMILESCC(C)(C)CON(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C31H38N7O5P/c1-31(2,3)19-42-38(24-12-8-5-9-13-24)26(17-22-10-6-4-7-11-22)30(39)36-44(40,41)43-18-23-14-15-25(16-23)37-21-35-27-28(32)33-20-34-29(27)37/h4-15,20-21,23,25-26H,16-19H2,1-3H3,(H2,32,33,34)(H2,36,39,40,41)/t23-,25+,26-/m0/s1
InChIKeyYLEHYAMVJCXJRZ-DMDYGQEQSA-N
MW619.66 g/mol
LogP4.85
Rot. Bonds12

About [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid

[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid (PubChem CID 140508039) has the molecular formula C31H38N7O5P and a molecular weight of 619.66 g/mol. Its IUPAC name is [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid.

Molecular Properties

Compound Name[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid
PubChem CID140508039
Molecular FormulaC31H38N7O5P
Molecular Weight619.66 g/mol
Exact Mass619.27
IUPAC Name[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid
SMILESCC(C)(C)CON(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C31H38N7O5P/c1-31(2,3)19-42-38(24-12-8-5-9-13-24)26(17-22-10-6-4-7-11-22)30(39)36-44(40,41)43-18-23-14-15-25(16-23)37-21-35-27-28(32)33-20-34-29(27)37/h4-15,20-21,23,25-26H,16-19H2,1-3H3,(H2,32,33,34)(H2,36,39,40,41)/t23-,25+,26-/m0/s1
InChIKeyYLEHYAMVJCXJRZ-DMDYGQEQSA-N
XLogP4.85
TPSA157.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid
CID 140508042
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
CID 87923792
[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid
CID 154193364
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
CID 21059642
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 11994438
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 513203
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate
CID 20598654
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate
CID 20598647
(3S)-3-amino-4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201905
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201596

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid?
The IUPAC name of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid (CID 140508039) is [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid.
What is the SMILES notation for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid?
The canonical SMILES for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid is CC(C)(C)CON(c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1.
What is the InChIKey of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid?
The InChIKey is YLEHYAMVJCXJRZ-DMDYGQEQSA-N. The full InChI is InChI=1S/C31H38N7O5P/c1-31(2,3)19-42-38(24-12-8-5-9-13-24)26(17-22-10-6-4-7-11-22)30(39)36-44(40,41)43-18-23-14-15-25(16-23)37-21-35-27-28(32)33-20-34-29(27)37/h4-15,20-21,23,25-26H,16-19H2,1-3H3,(H2,32,33,34)(H2,36,39,40,41)/t23-,25+,26-/m0/s1.
What are the key properties of [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid?
[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid has a molecular weight of 619.66 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid is sourced from PubChem (CID 140508039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).