[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate

C24H21N5O7 — CID 513855

About [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate

[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate (PubChem CID 513855) has the molecular formula C24H21N5O7 and a molecular weight of 491.46 g/mol. Its IUPAC name is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate.

Molecular Properties

• Compound Name: [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
• PubChem CID: 513855
• Molecular Formula: C24H21N5O7
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.14
• IUPAC Name: [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate
• SMILES: O=C(Oc1ccccc1)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1
• InChI: InChI=1S/C24H21N5O7/c30-11-18(12-31)34-14-28-13-25-20-21(28)27-23-26-19(10-29(23)22(20)32)15-6-8-17(9-7-15)36-24(33)35-16-4-2-1-3-5-16/h1-10,13,18,30-31H,11-12,14H2,(H,26,27)
• InChIKey: KGPKSFCVPUINCW-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 153.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?

The IUPAC name of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate (CID 513855) is [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate.

What is the SMILES notation for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?

The canonical SMILES for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc(-c2cn3c(=O)c4ncn(COC(CO)CO)c4nc3[nH]2)cc1.

What is the InChIKey of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?

The InChIKey is KGPKSFCVPUINCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O7/c30-11-18(12-31)34-14-28-13-25-20-21(28)27-23-26-19(10-29(23)22(20)32)15-6-8-17(9-7-15)36-24(33)35-16-4-2-1-3-5-16/h1-10,13,18,30-31H,11-12,14H2,(H,26,27).

What are the key properties of [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate?

[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate has a molecular weight of 491.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] phenyl carbonate is sourced from PubChem (CID 513855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).