(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione

C39H37N5O10 — CID 163134240

IUPAC(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C39H37N5O10/c40-38-42-35-26(36(51)43-38)41-17-44(35)24-11-5-4-8-19(24)18-12-15-52-39(13-6-1-7-14-39)34-31(49)30(48)32(50)37(54-34)53-33-22(18)16-23-25(29(33)47)28(46)21-10-3-2-9-20(21)27(23)45/h2-5,8-11,16,18,30-32,34,37,47-50H,1,6-7,12-15,17H2,(H2,40,43,51)/t18-,30+,31+,32-,34+,37-/m0/s1
InChIKeyHIEWYMGJPCPZJL-OLAKIUBVSA-N
MW735.75 g/mol
LogP2.08
Rot. Bonds2

About (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione

(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione (PubChem CID 163134240) has the molecular formula C39H37N5O10 and a molecular weight of 735.75 g/mol. Its IUPAC name is (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione.

Molecular Properties

Compound Name(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione
PubChem CID163134240
Molecular FormulaC39H37N5O10
Molecular Weight735.75 g/mol
Exact Mass735.25
IUPAC Name(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C39H37N5O10/c40-38-42-35-26(36(51)43-38)41-17-44(35)24-11-5-4-8-19(24)18-12-15-52-39(13-6-1-7-14-39)34-31(49)30(48)32(50)37(54-34)53-33-22(18)16-23-25(29(33)47)28(46)21-10-3-2-9-20(21)27(23)45/h2-5,8-11,16,18,30-32,34,37,47-50H,1,6-7,12-15,17H2,(H2,40,43,51)/t18-,30+,31+,32-,34+,37-/m0/s1
InChIKeyHIEWYMGJPCPZJL-OLAKIUBVSA-N
XLogP2.08
TPSA226.16 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione?
The IUPAC name of (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione (CID 163134240) is (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione.
What is the SMILES notation for (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione?
The canonical SMILES for (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione is NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1.
What is the InChIKey of (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione?
The InChIKey is HIEWYMGJPCPZJL-OLAKIUBVSA-N. The full InChI is InChI=1S/C39H37N5O10/c40-38-42-35-26(36(51)43-38)41-17-44(35)24-11-5-4-8-19(24)18-12-15-52-39(13-6-1-7-14-39)34-31(49)30(48)32(50)37(54-34)53-33-22(18)16-23-25(29(33)47)28(46)21-10-3-2-9-20(21)27(23)45/h2-5,8-11,16,18,30-32,34,37,47-50H,1,6-7,12-15,17H2,(H2,40,43,51)/t18-,30+,31+,32-,34+,37-/m0/s1.
What are the key properties of (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione?
(1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione has a molecular weight of 735.75 g/mol, XLogP of 2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-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-hexaene-21,1'-cyclohexane]-6,13-dione is sourced from PubChem (CID 163134240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).