[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate

C26H25N5O6 — CID 136744115

IUPAC[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C26H25N5O6/c1-14(16-8-5-9-17(10-16)22(33)15-6-3-2-4-7-15)25(35)36-12-19-18(32)11-20(37-19)31-13-28-21-23(31)29-26(27)30-24(21)34/h2-10,13-14,18-20,32H,11-12H2,1H3,(H3,27,29,30,34)/t14-,18-,19+,20+/m0/s1
InChIKeyBSXQMPGMAQBMDR-VVHHDAOASA-N
MW503.52 g/mol
LogP1.93
Rot. Bonds7

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate (PubChem CID 136744115) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate
PubChem CID136744115
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C26H25N5O6/c1-14(16-8-5-9-17(10-16)22(33)15-6-3-2-4-7-15)25(35)36-12-19-18(32)11-20(37-19)31-13-28-21-23(31)29-26(27)30-24(21)34/h2-10,13-14,18-20,32H,11-12H2,1H3,(H3,27,29,30,34)/t14-,18-,19+,20+/m0/s1
InChIKeyBSXQMPGMAQBMDR-VVHHDAOASA-N
XLogP1.93
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
CID 174032595
[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
CID 144647875
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 146688615
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314683
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate (CID 136744115) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate is C[C@H](C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate?
The InChIKey is BSXQMPGMAQBMDR-VVHHDAOASA-N. The full InChI is InChI=1S/C26H25N5O6/c1-14(16-8-5-9-17(10-16)22(33)15-6-3-2-4-7-15)25(35)36-12-19-18(32)11-20(37-19)31-13-28-21-23(31)29-26(27)30-24(21)34/h2-10,13-14,18-20,32H,11-12H2,1H3,(H3,27,29,30,34)/t14-,18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate?
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate has a molecular weight of 503.52 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 136744115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).