[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate

C28H23N5O5 — CID 135430117

IUPAC[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate
SMILESO=C(Nc1nc2ncn(CC(COc3ccccc3)OC(=O)c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C28H23N5O5/c34-25(19-10-4-1-5-11-19)31-28-30-24-23(26(35)32-28)33(18-29-24)16-22(17-37-21-14-8-3-9-15-21)38-27(36)20-12-6-2-7-13-20/h1-15,18,22H,16-17H2,(H2,30,31,32,34,35)
InChIKeyLLKTWSQXNAIHSZ-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.68
Rot. Bonds9

About [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate

[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate (PubChem CID 135430117) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate
PubChem CID135430117
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate
SMILESO=C(Nc1nc2ncn(CC(COc3ccccc3)OC(=O)c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C28H23N5O5/c34-25(19-10-4-1-5-11-19)31-28-30-24-23(26(35)32-28)33(18-29-24)16-22(17-37-21-14-8-3-9-15-21)38-27(36)20-12-6-2-7-13-20/h1-15,18,22H,16-17H2,(H2,30,31,32,34,35)
InChIKeyLLKTWSQXNAIHSZ-UHFFFAOYSA-N
XLogP3.68
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 664757
CID 664757
CID 665038
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CID 135757341
CID 135757341
CID 980714
CID 980714
CID 3126093
CID 3126093
CID 136078534
CID 136078534
CID 657886
CID 657886
CID 136127061
CID 136127061
CID 3416006
CID 3416006
CID 24979194
CID 24979194
CID 659084
CID 659084
CID 135926125
CID 135926125

Frequently Asked Questions

What is the IUPAC name of [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate?
The IUPAC name of [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate (CID 135430117) is [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate?
The canonical SMILES for [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate is O=C(Nc1nc2ncn(CC(COc3ccccc3)OC(=O)c3ccccc3)c2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate?
The InChIKey is LLKTWSQXNAIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c34-25(19-10-4-1-5-11-19)31-28-30-24-23(26(35)32-28)33(18-29-24)16-22(17-37-21-14-8-3-9-15-21)38-27(36)20-12-6-2-7-13-20/h1-15,18,22H,16-17H2,(H2,30,31,32,34,35).
What are the key properties of [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate?
[1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate has a molecular weight of 509.52 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzamido-6-oxo-1H-purin-7-yl)-3-phenoxypropan-2-yl] benzoate is sourced from PubChem (CID 135430117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).