17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione

C38H39N5O10 — CID 163181657

About 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione

17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione (PubChem CID 163181657) has the molecular formula C38H39N5O10 and a molecular weight of 725.76 g/mol. Its IUPAC name is 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione
• PubChem CID: 163181657
• Molecular Formula: C38H39N5O10
• Molecular Weight: 725.76 g/mol
• Exact Mass: 725.27
• IUPAC Name: 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione
• SMILES: NC1NC(=O)C2NCN(c3ccccc3C3C=COC4(CCCC4)C4OC(Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)C(O)C(O)C4O)C2N1
• InChI: InChI=1S/C38H39N5O10/c39-37-41-34-25(35(50)42-37)40-16-43(34)23-10-4-3-7-18(23)17-11-14-51-38(12-5-6-13-38)33-30(48)29(47)31(49)36(53-33)52-32-21(17)15-22-24(28(32)46)27(45)20-9-2-1-8-19(20)26(22)44/h1-4,7-11,14-15,17,25,29-31,33-34,36-37,40-41,46-49H,5-6,12-13,16,39H2,(H,42,50)
• InChIKey: ZIRRKDYXLIFEDM-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 225.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.76
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione (CID 163181657) is 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione is NC1NC(=O)C2NCN(c3ccccc3C3C=COC4(CCCC4)C4OC(Oc5c3cc3c(c5O)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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione?

The InChIKey is ZIRRKDYXLIFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O10/c39-37-41-34-25(35(50)42-37)40-16-43(34)23-10-4-3-7-18(23)17-11-14-51-38(12-5-6-13-38)33-30(48)29(47)31(49)36(53-33)52-32-21(17)15-22-24(28(32)46)27(45)20-9-2-1-8-19(20)26(22)44/h1-4,7-11,14-15,17,25,29-31,33-34,36-37,40-41,46-49H,5-6,12-13,16,39H2,(H,42,50).

What are the key properties of 17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione?

17-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione has a molecular weight of 725.76 g/mol, XLogP of 0.37, 2 rotatable bonds, 8 hydrogen bond donors, and 14 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]-4,23,24,25-tetrahydroxyspiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-21,1'-cyclopentane]-6,13-dione is sourced from PubChem (CID 163181657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).