17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione

C38H35N5O12 — CID 163130499

About 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione

17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione (PubChem CID 163130499) has the molecular formula C38H35N5O12 and a molecular weight of 753.72 g/mol. Its IUPAC name is 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione.

Molecular Properties

• Compound Name: 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
• PubChem CID: 163130499
• Molecular Formula: C38H35N5O12
• Molecular Weight: 753.72 g/mol
• Exact Mass: 753.23
• IUPAC Name: 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
• SMILES: NC1=NC(=O)C2=NCN(c3ccccc3C3C=COCC4OC(Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)C(O)(CCO)C(O)C4O)C2=N1
• InChI: InChI=1S/C38H35N5O12/c39-37-41-34-27(35(50)42-37)40-17-43(34)24-8-4-3-5-19(24)18-9-13-52-16-25-30(48)33(49)38(51,10-11-44)36(54-25)55-31-22(18)15-23-26(32(31)53-14-12-45)29(47)21-7-2-1-6-20(21)28(23)46/h1-9,13,15,18,25,30,33,36,44-45,48-49,51H,10-12,14,16-17H2,(H2,39,42,50)
• InChIKey: FYJKCFBTIZFXIS-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 255.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.72
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?

The IUPAC name of 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione (CID 163130499) is 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione.

What is the SMILES notation for 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?

The canonical SMILES for 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione is NC1=NC(=O)C2=NCN(c3ccccc3C3C=COCC4OC(Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)C(O)(CCO)C(O)C4O)C2=N1.

What is the InChIKey of 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?

The InChIKey is FYJKCFBTIZFXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O12/c39-37-41-34-27(35(50)42-37)40-17-43(34)24-8-4-3-5-19(24)18-9-13-52-16-25-30(48)33(49)38(51,10-11-44)36(54-25)55-31-22(18)15-23-26(32(31)53-14-12-45)29(47)21-7-2-1-6-20(21)28(23)46/h1-9,13,15,18,25,30,33,36,44-45,48-49,51H,10-12,14,16-17H2,(H2,39,42,50).

What are the key properties of 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?

17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione has a molecular weight of 753.72 g/mol, XLogP of -0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione is sourced from PubChem (CID 163130499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).