methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H25N6O6P — CID 135997846

IUPACmethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C21H25N6O6P/c1-13(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-14-8-9-15(10-14)27-12-23-17-18(27)24-21(22)25-19(17)28/h3-9,12-15H,10-11H2,1-2H3,(H,26,30)(H3,22,24,25,28)
InChIKeyYJSZTDICLWYXNV-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.17
Rot. Bonds9

About methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135997846) has the molecular formula C21H25N6O6P and a molecular weight of 488.44 g/mol. Its IUPAC name is methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID135997846
Molecular FormulaC21H25N6O6P
Molecular Weight488.44 g/mol
Exact Mass488.16
IUPAC Namemethyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C21H25N6O6P/c1-13(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-14-8-9-15(10-14)27-12-23-17-18(27)24-21(22)25-19(17)28/h3-9,12-15H,10-11H2,1-2H3,(H,26,30)(H3,22,24,25,28)
InChIKeyYJSZTDICLWYXNV-UHFFFAOYSA-N
XLogP2.17
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153397037
ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137002216
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 175994539
propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159816146
2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174189345
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 153397061
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758278
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate
CID 156688319
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
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
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(2-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758233
methyl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 153397095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135997846) is methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YJSZTDICLWYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O6P/c1-13(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-14-8-9-15(10-14)27-12-23-17-18(27)24-21(22)25-19(17)28/h3-9,12-15H,10-11H2,1-2H3,(H,26,30)(H3,22,24,25,28).
What are the key properties of methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 488.44 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135997846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).