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

C24H27N6O5P — CID 171628938

IUPACethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(OCP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)C=C[C@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H27N6O5P/c1-4-24(12-11-18(13-24)30-15-28-20-21(25)26-14-27-22(20)30)34-16-36(32,29-17(3)23(31)33-5-2)35-19-9-7-6-8-10-19/h1,6-12,14-15,17-18H,5,13,16H2,2-3H3,(H,29,32)(H2,25,26,27)/t17-,18-,24+,36?/m0/s1
InChIKeyBZZRHWONWXLJMC-MTVDIVTLSA-N
MW510.49 g/mol
LogP3.07
Rot. Bonds10

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

ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 171628938) has the molecular formula C24H27N6O5P and a molecular weight of 510.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID171628938
Molecular FormulaC24H27N6O5P
Molecular Weight510.49 g/mol
Exact Mass510.18
IUPAC Nameethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(OCP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)C=C[C@H](n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H27N6O5P/c1-4-24(12-11-18(13-24)30-15-28-20-21(25)26-14-27-22(20)30)34-16-36(32,29-17(3)23(31)33-5-2)35-19-9-7-6-8-10-19/h1,6-12,14-15,17-18H,5,13,16H2,2-3H3,(H,29,32)(H2,25,26,27)/t17-,18-,24+,36?/m0/s1
InChIKeyBZZRHWONWXLJMC-MTVDIVTLSA-N
XLogP3.07
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;dihydrochloride
CID 73352654
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid
CID 44603338
butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 44603337
methyl 2-[[[(2S,5S)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 10322564
cyclopropylmethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 166135844
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552
ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 166135808
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 23635149
prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215241
benzyl (2S)-2-[[[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165172903
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 171628938) is ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(OCP(=O)(N[C@@H](C)C(=O)OCC)Oc2ccccc2)C=C[C@H](n2cnc3c(N)ncnc32)C1.
What is the InChIKey of ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BZZRHWONWXLJMC-MTVDIVTLSA-N. The full InChI is InChI=1S/C24H27N6O5P/c1-4-24(12-11-18(13-24)30-15-28-20-21(25)26-14-27-22(20)30)34-16-36(32,29-17(3)23(31)33-5-2)35-19-9-7-6-8-10-19/h1,6-12,14-15,17-18H,5,13,16H2,2-3H3,(H,29,32)(H2,25,26,27)/t17-,18-,24+,36?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 510.49 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(1S,4R)-4-(6-aminopurin-9-yl)-1-ethynylcyclopent-2-en-1-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171628938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).