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

C22H27N6O5P — CID 513199

IUPACethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C22H27N6O5P/c1-3-31-22(29)15(2)27-34(30,33-18-7-5-4-6-8-18)32-12-16-9-10-17(11-16)28-14-26-19-20(23)24-13-25-21(19)28/h4-10,13-17H,3,11-12H2,1-2H3,(H,27,30)(H2,23,24,25)/t15-,16-,17+,34?/m0/s1
InChIKeyZRQUDSBJTGSMDK-SPPRHVHDSA-N
MW486.47 g/mol
LogP3.27
Rot. Bonds10

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

ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 513199) has the molecular formula C22H27N6O5P and a molecular weight of 486.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID513199
Molecular FormulaC22H27N6O5P
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Nameethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C22H27N6O5P/c1-3-31-22(29)15(2)27-34(30,33-18-7-5-4-6-8-18)32-12-16-9-10-17(11-16)28-14-26-19-20(23)24-13-25-21(19)28/h4-10,13-17H,3,11-12H2,1-2H3,(H,27,30)(H2,23,24,25)/t15-,16-,17+,34?/m0/s1
InChIKeyZRQUDSBJTGSMDK-SPPRHVHDSA-N
XLogP3.27
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 513199) is ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZRQUDSBJTGSMDK-SPPRHVHDSA-N. The full InChI is InChI=1S/C22H27N6O5P/c1-3-31-22(29)15(2)27-34(30,33-18-7-5-4-6-8-18)32-12-16-9-10-17(11-16)28-14-26-19-20(23)24-13-25-21(19)28/h4-10,13-17H,3,11-12H2,1-2H3,(H,27,30)(H2,23,24,25)/t15-,16-,17+,34?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 486.47 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 513199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).