[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate

C28H28N4O6 — CID 68791516

IUPAC[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate
SMILESCOc1nc(N)c2ccn([C@H]3C[C@H](OC(=O)c4ccccc4C)[C@@H](COC(=O)c4ccccc4C)O3)c2n1
InChIInChI=1S/C28H28N4O6/c1-16-8-4-6-10-18(16)26(33)36-15-22-21(38-27(34)19-11-7-5-9-17(19)2)14-23(37-22)32-13-12-20-24(29)30-28(35-3)31-25(20)32/h4-13,21-23H,14-15H2,1-3H3,(H2,29,30,31)/t21-,22+,23+/m0/s1
InChIKeyPNKZHIBDJVWUBX-YTFSRNRJSA-N
MW516.55 g/mol
LogP4.01
Rot. Bonds7

About [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate

[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate (PubChem CID 68791516) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate
PubChem CID68791516
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate
SMILESCOc1nc(N)c2ccn([C@H]3C[C@H](OC(=O)c4ccccc4C)[C@@H](COC(=O)c4ccccc4C)O3)c2n1
InChIInChI=1S/C28H28N4O6/c1-16-8-4-6-10-18(16)26(33)36-15-22-21(38-27(34)19-11-7-5-9-17(19)2)14-23(37-22)32-13-12-20-24(29)30-28(35-3)31-25(20)32/h4-13,21-23H,14-15H2,1-3H3,(H2,29,30,31)/t21-,22+,23+/m0/s1
InChIKeyPNKZHIBDJVWUBX-YTFSRNRJSA-N
XLogP4.01
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate with MolForge

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Related Compounds

[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
CID 73013121
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10672809
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274170
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate (CID 68791516) is [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate is COc1nc(N)c2ccn([C@H]3C[C@H](OC(=O)c4ccccc4C)[C@@H](COC(=O)c4ccccc4C)O3)c2n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is PNKZHIBDJVWUBX-YTFSRNRJSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-16-8-4-6-10-18(16)26(33)36-15-22-21(38-27(34)19-11-7-5-9-17(19)2)14-23(37-22)32-13-12-20-24(29)30-28(35-3)31-25(20)32/h4-13,21-23H,14-15H2,1-3H3,(H2,29,30,31)/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate?
[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 516.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 68791516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).