[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid

C22H24N5O7P — CID 25154003

IUPAC[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESCOC(=O)/C=C/c1nn([C@@H]2O[C@H](/C=C/P(=O)(O)O)C[C@H]2OCc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C22H24N5O7P/c1-32-18(28)8-7-16-19-20(23)24-13-25-21(19)27(26-16)22-17(33-12-14-5-3-2-4-6-14)11-15(34-22)9-10-35(29,30)31/h2-10,13,15,17,22H,11-12H2,1H3,(H2,23,24,25)(H2,29,30,31)/b8-7+,10-9+/t15-,17-,22-/m1/s1
InChIKeyADSJTTRWAGCMFS-MUIROYHKSA-N
MW501.44 g/mol
LogP2.16
Rot. Bonds8

About [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 25154003) has the molecular formula C22H24N5O7P and a molecular weight of 501.44 g/mol. Its IUPAC name is [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID25154003
Molecular FormulaC22H24N5O7P
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Name[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESCOC(=O)/C=C/c1nn([C@@H]2O[C@H](/C=C/P(=O)(O)O)C[C@H]2OCc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C22H24N5O7P/c1-32-18(28)8-7-16-19-20(23)24-13-25-21(19)27(26-16)22-17(33-12-14-5-3-2-4-6-14)11-15(34-22)9-10-35(29,30)31/h2-10,13,15,17,22H,11-12H2,1H3,(H2,23,24,25)(H2,29,30,31)/b8-7+,10-9+/t15-,17-,22-/m1/s1
InChIKeyADSJTTRWAGCMFS-MUIROYHKSA-N
XLogP2.16
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
CID 90821417
methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25154006
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
CID 134459860
2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
(2R,3R,4S,5R)-2-[4-amino-3-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164619965
methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid
CID 146367072
[(1R,3R,4R,7S)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 72707774
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25152538
[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25152136
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 153295293

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid (CID 25154003) is [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid is COC(=O)/C=C/c1nn([C@@H]2O[C@H](/C=C/P(=O)(O)O)C[C@H]2OCc2ccccc2)c2ncnc(N)c12.
What is the InChIKey of [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is ADSJTTRWAGCMFS-MUIROYHKSA-N. The full InChI is InChI=1S/C22H24N5O7P/c1-32-18(28)8-7-16-19-20(23)24-13-25-21(19)27(26-16)22-17(33-12-14-5-3-2-4-6-14)11-15(34-22)9-10-35(29,30)31/h2-10,13,15,17,22H,11-12H2,1H3,(H2,23,24,25)(H2,29,30,31)/b8-7+,10-9+/t15-,17-,22-/m1/s1.
What are the key properties of [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 501.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,4R,5R)-5-[4-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-phenylmethoxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 25154003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).