methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C22H27N6O5P — CID 513203

IUPACmethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C22H27N6O5P/c1-22(2,21(29)31-3)27-34(30,33-17-7-5-4-6-8-17)32-12-15-9-10-16(11-15)28-14-26-18-19(23)24-13-25-20(18)28/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t15-,16+,34?/m0/s1
InChIKeyAWYVUAVSFSFVLE-AJIGYJTRSA-N
MW486.47 g/mol
LogP3.27
Rot. Bonds9

About methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 513203) has the molecular formula C22H27N6O5P and a molecular weight of 486.47 g/mol. Its IUPAC name is methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID513203
Molecular FormulaC22H27N6O5P
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Namemethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C22H27N6O5P/c1-22(2,21(29)31-3)27-34(30,33-17-7-5-4-6-8-17)32-12-15-9-10-16(11-15)28-14-26-18-19(23)24-13-25-20(18)28/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t15-,16+,34?/m0/s1
InChIKeyAWYVUAVSFSFVLE-AJIGYJTRSA-N
XLogP3.27
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
CID 87923792
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153397037
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
CID 21059642
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
CID 20833496
dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
CID 5496379
2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174189345
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 513203) is methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is AWYVUAVSFSFVLE-AJIGYJTRSA-N. The full InChI is InChI=1S/C22H27N6O5P/c1-22(2,21(29)31-3)27-34(30,33-17-7-5-4-6-8-17)32-12-15-9-10-16(11-15)28-14-26-18-19(23)24-13-25-20(18)28/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t15-,16+,34?/m0/s1.
What are the key properties of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 486.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).