phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate

C23H20N6O5 — CID 513852

IUPACphenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1)Oc1ccccc1
InChIInChI=1S/C23H20N6O5/c30-10-11-33-14-28-13-24-19-20(28)27-22-26-18(12-29(22)21(19)31)15-6-8-16(9-7-15)25-23(32)34-17-4-2-1-3-5-17/h1-9,12-13,30H,10-11,14H2,(H,25,32)(H,26,27)
InChIKeyMLFASKCVCOPJAO-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.62
Rot. Bonds7

About phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate

phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate (PubChem CID 513852) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
PubChem CID513852
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Namephenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1)Oc1ccccc1
InChIInChI=1S/C23H20N6O5/c30-10-11-33-14-28-13-24-19-20(28)27-22-26-18(12-29(22)21(19)31)15-6-8-16(9-7-15)25-23(32)34-17-4-2-1-3-5-17/h1-9,12-13,30H,10-11,14H2,(H,25,32)(H,26,27)
InChIKeyMLFASKCVCOPJAO-UHFFFAOYSA-N
XLogP2.62
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate (CID 513852) is phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate is O=C(Nc1ccc(-c2cn3c(=O)c4ncn(COCCO)c4nc3[nH]2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate?
The InChIKey is MLFASKCVCOPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c30-10-11-33-14-28-13-24-19-20(28)27-22-26-18(12-29(22)21(19)31)15-6-8-16(9-7-15)25-23(32)34-17-4-2-1-3-5-17/h1-9,12-13,30H,10-11,14H2,(H,25,32)(H,26,27).
What are the key properties of phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate?
phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate has a molecular weight of 460.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate is sourced from PubChem (CID 513852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).