(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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

C43H41N7O11 — CID 163126739

IUPAC(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C43H41N7O11/c44-30-17-21(9-12-46-30)10-15-58-39-36(55)35(54)29-19-57-14-11-22(23-5-3-4-8-28(23)50-20-47-32-40(50)48-43(45)49-41(32)56)26-18-27-31(34(53)25-7-2-1-6-24(25)33(27)52)38(59-16-13-51)37(26)61-42(39)60-29/h1-9,12,17-18,22,29,35-36,39,42,51,54-55H,10-11,13-16,19-20H2,(H2,44,46)(H2,45,49,56)/t22-,29-,35-,36+,39-,42+/m0/s1
InChIKeyDPBHZFSDECUSHO-VNQGUJCISA-N
MW831.84 g/mol
LogP1.29
Rot. Bonds9

About (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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

(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 163126739) has the molecular formula C43H41N7O11 and a molecular weight of 831.84 g/mol. Its IUPAC name is (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 CID163126739
Molecular FormulaC43H41N7O11
Molecular Weight831.84 g/mol
Exact Mass831.29
IUPAC Name(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1
InChIInChI=1S/C43H41N7O11/c44-30-17-21(9-12-46-30)10-15-58-39-36(55)35(54)29-19-57-14-11-22(23-5-3-4-8-28(23)50-20-47-32-40(50)48-43(45)49-41(32)56)26-18-27-31(34(53)25-7-2-1-6-24(25)33(27)52)38(59-16-13-51)37(26)61-42(39)60-29/h1-9,12,17-18,22,29,35-36,39,42,51,54-55H,10-11,13-16,19-20H2,(H2,44,46)(H2,45,49,56)/t22-,29-,35-,36+,39-,42+/m0/s1
InChIKeyDPBHZFSDECUSHO-VNQGUJCISA-N
XLogP1.29
TPSA263.30 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.84
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 163126739) is (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 NC1=NC(=O)C2=NCN(c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1.
What is the InChIKey of (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 DPBHZFSDECUSHO-VNQGUJCISA-N. The full InChI is InChI=1S/C43H41N7O11/c44-30-17-21(9-12-46-30)10-15-58-39-36(55)35(54)29-19-57-14-11-22(23-5-3-4-8-28(23)50-20-47-32-40(50)48-43(45)49-41(32)56)26-18-27-31(34(53)25-7-2-1-6-24(25)33(27)52)38(59-16-13-51)37(26)61-42(39)60-29/h1-9,12,17-18,22,29,35-36,39,42,51,54-55H,10-11,13-16,19-20H2,(H2,44,46)(H2,45,49,56)/t22-,29-,35-,36+,39-,42+/m0/s1.
What are the key properties of (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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?
(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 831.84 g/mol, XLogP of 1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-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 163126739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).