17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione

C36H39N5O11 — CID 163150674

About 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione

17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione (PubChem CID 163150674) has the molecular formula C36H39N5O11 and a molecular weight of 717.73 g/mol. Its IUPAC name is 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione.

Molecular Properties

• Compound Name: 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione
• PubChem CID: 163150674
• Molecular Formula: C36H39N5O11
• Molecular Weight: 717.73 g/mol
• Exact Mass: 717.26
• IUPAC Name: 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione
• SMILES: NC1NC(=O)C2NCN(c3ccccc3C3CCOCC4OC(Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1
• InChI: InChI=1S/C36H39N5O11/c37-36-39-33-25(34(48)40-36)38-15-41(33)22-8-4-3-5-17(22)16-9-11-49-14-23-28(45)29(46)30(47)35(51-23)52-31-20(16)13-21-24(32(31)50-12-10-42)27(44)19-7-2-1-6-18(19)26(21)43/h1-8,13,16,23,25,28-30,33,35-36,38-39,42,45-47H,9-12,14-15,37H2,(H,40,48)
• InChIKey: NFLLYNCSVOAHHJ-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 234.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.73
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The IUPAC name of 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione (CID 163150674) is 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione.

What is the SMILES notation for 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The canonical SMILES for 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione is NC1NC(=O)C2NCN(c3ccccc3C3CCOCC4OC(Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1.

What is the InChIKey of 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

The InChIKey is NFLLYNCSVOAHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O11/c37-36-39-33-25(34(48)40-36)38-15-41(33)22-8-4-3-5-17(22)16-9-11-49-14-23-28(45)29(46)30(47)35(51-23)52-31-20(16)13-21-24(32(31)50-12-10-42)27(44)19-7-2-1-6-18(19)26(21)43/h1-8,13,16,23,25,28-30,33,35-36,38-39,42,45-47H,9-12,14-15,37H2,(H,40,48).

What are the key properties of 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione?

17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione has a molecular weight of 717.73 g/mol, XLogP of -1.40, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione is sourced from PubChem (CID 163150674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).