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

C21H25N6O5P — CID 513198

IUPACmethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-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(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C21H25N6O5P/c1-14(21(28)30-2)26-33(29,32-17-6-4-3-5-7-17)31-11-15-8-9-16(10-15)27-13-25-18-19(22)23-12-24-20(18)27/h3-9,12-16H,10-11H2,1-2H3,(H,26,29)(H2,22,23,24)/t14-,15-,16+,33?/m0/s1
InChIKeyJQCWHQXHFADPTJ-KEKSVMGWSA-N
MW472.44 g/mol
LogP2.88
Rot. Bonds9

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

methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 513198) has the molecular formula C21H25N6O5P and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID513198
Molecular FormulaC21H25N6O5P
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Namemethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-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(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C21H25N6O5P/c1-14(21(28)30-2)26-33(29,32-17-6-4-3-5-7-17)31-11-15-8-9-16(10-15)27-13-25-18-19(22)23-12-24-20(18)27/h3-9,12-16H,10-11H2,1-2H3,(H,26,29)(H2,22,23,24)/t14-,15-,16+,33?/m0/s1
InChIKeyJQCWHQXHFADPTJ-KEKSVMGWSA-N
XLogP2.88
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 513198) is methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-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(N)ncnc32)C1)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is JQCWHQXHFADPTJ-KEKSVMGWSA-N. The full InChI is InChI=1S/C21H25N6O5P/c1-14(21(28)30-2)26-33(29,32-17-6-4-3-5-7-17)31-11-15-8-9-16(10-15)27-13-25-18-19(22)23-12-24-20(18)27/h3-9,12-16H,10-11H2,1-2H3,(H,26,29)(H2,22,23,24)/t14-,15-,16+,33?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 472.44 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 513198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).