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

C27H29N6O5P — CID 513202

IUPACbenzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29N6O5P/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-39(35,38-23-10-6-3-7-11-23)37-16-21-12-13-22(14-21)33-18-31-24-25(28)29-17-30-26(24)33/h2-13,17-19,21-22H,14-16H2,1H3,(H,32,35)(H2,28,29,30)/t19-,21-,22+,39?/m0/s1
InChIKeyZQTOPXHRKPCGBD-SBFTWIGRSA-N
MW548.54 g/mol
LogP4.45
Rot. Bonds11

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

benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 513202) has the molecular formula C27H29N6O5P and a molecular weight of 548.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID513202
Molecular FormulaC27H29N6O5P
Molecular Weight548.54 g/mol
Exact Mass548.19
IUPAC Namebenzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H29N6O5P/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-39(35,38-23-10-6-3-7-11-23)37-16-21-12-13-22(14-21)33-18-31-24-25(28)29-17-30-26(24)33/h2-13,17-19,21-22H,14-16H2,1H3,(H,32,35)(H2,28,29,30)/t19-,21-,22+,39?/m0/s1
InChIKeyZQTOPXHRKPCGBD-SBFTWIGRSA-N
XLogP4.45
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.45
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 benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 513202) is benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZQTOPXHRKPCGBD-SBFTWIGRSA-N. The full InChI is InChI=1S/C27H29N6O5P/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-39(35,38-23-10-6-3-7-11-23)37-16-21-12-13-22(14-21)33-18-31-24-25(28)29-17-30-26(24)33/h2-13,17-19,21-22H,14-16H2,1H3,(H,32,35)(H2,28,29,30)/t19-,21-,22+,39?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 548.54 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).