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

C21H25N6O6P — CID 135964367

IUPACmethyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](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)/t13-,14-,15+,34?/m1/s1
InChIKeyYJSZTDICLWYXNV-IYRWPTMVSA-N
MW488.44 g/mol
LogP2.17
Rot. Bonds9

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

methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135964367) has the molecular formula C21H25N6O6P and a molecular weight of 488.44 g/mol. Its IUPAC name is methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID135964367
Molecular FormulaC21H25N6O6P
Molecular Weight488.44 g/mol
Exact Mass488.16
IUPAC Namemethyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](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)/t13-,14-,15+,34?/m1/s1
InChIKeyYJSZTDICLWYXNV-IYRWPTMVSA-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 (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 513198
(S)-2-{[(1R,4S)-4-(6-Amino-purin-9-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid ethyl ester
CID 513199
(S)-2-{[(1R,4S)-4-(6-Amino-purin-9-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid isopropyl ester
CID 513200
(S)-2-{[(1R,4S)-4-(6-Amino-purin-9-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid tert-butyl ester
CID 513201
(R)-2-{[(1R,4S)-4-(6-Amino-purin-9-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester
CID 513204
methyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 513214
methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 514350
methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]-2-methyl-propanoate
CID 514355
methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]acetate
CID 514358
2,2-dimethylpropyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 11994304
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]acetate
CID 11994305
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxy-phosphoryl]amino]-3-methyl-butanoate
CID 11994306

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135964367) is methyl (2R)-2-[[[(1S,4R)-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 (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YJSZTDICLWYXNV-IYRWPTMVSA-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)/t13-,14-,15+,34?/m1/s1.
What are the key properties of methyl (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl (2R)-2-[[[(1S,4R)-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 (2R)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135964367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).