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

C20H23N6O5P — CID 11994305

IUPACmethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C20H23N6O5P/c1-29-17(27)10-25-32(28,31-16-5-3-2-4-6-16)30-11-14-7-8-15(9-14)26-13-24-18-19(21)22-12-23-20(18)26/h2-8,12-15H,9-11H2,1H3,(H,25,28)(H2,21,22,23)/t14-,15+,32?/m0/s1
InChIKeyDQXSNIBVDWFJFX-YCQPMXTGSA-N
MW458.42 g/mol
LogP2.49
Rot. Bonds9

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

methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 11994305) has the molecular formula C20H23N6O5P and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID11994305
Molecular FormulaC20H23N6O5P
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Namemethyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCOC(=O)CNP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1
InChIInChI=1S/C20H23N6O5P/c1-29-17(27)10-25-32(28,31-16-5-3-2-4-6-16)30-11-14-7-8-15(9-14)26-13-24-18-19(21)22-12-23-20(18)26/h2-8,12-15H,9-11H2,1H3,(H,25,28)(H2,21,22,23)/t14-,15+,32?/m0/s1
InChIKeyDQXSNIBVDWFJFX-YCQPMXTGSA-N
XLogP2.49
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.49
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 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 11994305) is methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate is COC(=O)CNP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is DQXSNIBVDWFJFX-YCQPMXTGSA-N. The full InChI is InChI=1S/C20H23N6O5P/c1-29-17(27)10-25-32(28,31-16-5-3-2-4-6-16)30-11-14-7-8-15(9-14)26-13-24-18-19(21)22-12-23-20(18)26/h2-8,12-15H,9-11H2,1H3,(H,25,28)(H2,21,22,23)/t14-,15+,32?/m0/s1.
What are the key properties of methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate?
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 458.42 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 11994305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).