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)-18-(3-hydroxypropyl)-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

C39H45N5O12 — CID 163132523

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)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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 163132523) has the molecular formula C39H45N5O12 and a molecular weight of 775.81 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)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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: 163132523
• Molecular Formula: C39H45N5O12
• Molecular Weight: 775.81 g/mol
• Exact Mass: 775.31
• 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)-18-(3-hydroxypropyl)-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(c3ccccc3C3c4cc5c(c(OCCO)c4OC4OC(COCC3CCCO)C(O)C(O)C4O)C(=O)c3ccccc3C5=O)C2N1
• InChI: InChI=1S/C39H45N5O12/c40-39-42-36-28(37(52)43-39)41-17-44(36)24-10-4-3-9-21(24)26-18(6-5-11-45)15-53-16-25-31(49)32(50)33(51)38(55-25)56-34-23(26)14-22-27(35(34)54-13-12-46)30(48)20-8-2-1-7-19(20)29(22)47/h1-4,7-10,14,18,25-26,28,31-33,36,38-39,41-42,45-46,49-51H,5-6,11-13,15-17,40H2,(H,43,52)
• InChIKey: GRLVUECKLBNBMH-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 254.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.81
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	9
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-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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 163132523) 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)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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(c3ccccc3C3c4cc5c(c(OCCO)c4OC4OC(COCC3CCCO)C(O)C(O)C4O)C(=O)c3ccccc3C5=O)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)-18-(3-hydroxypropyl)-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 GRLVUECKLBNBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O12/c40-39-42-36-28(37(52)43-39)41-17-44(36)24-10-4-3-9-21(24)26-18(6-5-11-45)15-53-16-25-31(49)32(50)33(51)38(55-25)56-34-23(26)14-22-27(35(34)54-13-12-46)30(48)20-8-2-1-7-19(20)29(22)47/h1-4,7-10,14,18,25-26,28,31-33,36,38-39,41-42,45-46,49-51H,5-6,11-13,15-17,40H2,(H,43,52).

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)-18-(3-hydroxypropyl)-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)-18-(3-hydroxypropyl)-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 775.81 g/mol, XLogP of -1.41, 8 rotatable bonds, 9 hydrogen bond donors, and 16 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)-18-(3-hydroxypropyl)-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 163132523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).