2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate

C40H39N5O13 — CID 163171913

IUPAC2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3C3CCOCC4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)(CCO)C(O)C4O)C2=N1
InChIInChI=1S/C40H39N5O13/c41-39-43-36-29(37(53)44-39)42-18-45(36)26-8-4-3-5-21(26)20-10-14-55-17-27-32(51)35(52)40(54,11-13-47)38(57-27)58-33-24(20)15-25-28(34(33)56-16-19(48)9-12-46)31(50)23-7-2-1-6-22(23)30(25)49/h1-8,12,15,19-20,27,32,35,38,47-48,51-52,54H,9-11,13-14,16-18H2,(H2,41,44,53)
InChIKeyVRVHAHXKBDODJB-UHFFFAOYSA-N
MW797.77 g/mol
LogP-1.68
Rot. Bonds9

About 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate

2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate (PubChem CID 163171913) has the molecular formula C40H39N5O13 and a molecular weight of 797.77 g/mol. Its IUPAC name is 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate.

Molecular Properties

Compound Name2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate
PubChem CID163171913
Molecular FormulaC40H39N5O13
Molecular Weight797.77 g/mol
Exact Mass797.25
IUPAC Name2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3C3CCOCC4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)(CCO)C(O)C4O)C2=N1
InChIInChI=1S/C40H39N5O13/c41-39-43-36-29(37(53)44-39)42-18-45(36)26-8-4-3-5-21(26)20-10-14-55-17-27-32(51)35(52)40(54,11-13-47)38(57-27)58-33-24(20)15-25-28(34(33)56-16-19(48)9-12-46)31(50)23-7-2-1-6-22(23)30(25)49/h1-8,12,15,19-20,27,32,35,38,47-48,51-52,54H,9-11,13-14,16-18H2,(H2,41,44,53)
InChIKeyVRVHAHXKBDODJB-UHFFFAOYSA-N
XLogP-1.68
TPSA277.71 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.77
LogP ≤ 5-1.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate?
The IUPAC name of 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate (CID 163171913) is 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate.
What is the SMILES notation for 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate?
The canonical SMILES for 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate is [H]/N=C1\N=C([O-])C2=NC[NH+](c3ccccc3C3CCOCC4OC(Oc5c3cc3c(c5OCC(O)CC=O)C(=O)c5ccccc5C3=O)C(O)(CCO)C(O)C4O)C2=N1.
What is the InChIKey of 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate?
The InChIKey is VRVHAHXKBDODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O13/c41-39-43-36-29(37(53)44-39)42-18-45(36)26-8-4-3-5-21(26)20-10-14-55-17-27-32(51)35(52)40(54,11-13-47)38(57-27)58-33-24(20)15-25-28(34(33)56-16-19(48)9-12-46)31(50)23-7-2-1-6-22(23)30(25)49/h1-8,12,15,19-20,27,32,35,38,47-48,51-52,54H,9-11,13-14,16-18H2,(H2,41,44,53).
What are the key properties of 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate?
2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate has a molecular weight of 797.77 g/mol, XLogP of -1.68, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-9-[2-[23,24,25-trihydroxy-25-(2-hydroxyethyl)-4-(2-hydroxy-4-oxobutoxy)-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaen-17-yl]phenyl]-8,9-dihydropurin-9-ium-6-olate is sourced from PubChem (CID 163171913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).