5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

C48H51N9O12S — CID 73352178

IUPAC5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESCCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIInChI=1S/C48H51N9O12S/c1-3-17-56-44-42(45(63)57(18-4-2)48(56)67)54-43(55-44)26-5-10-30(11-6-26)68-25-40(62)49-15-16-50-47(66)53-24-39(61)52-23-38(60)51-22-37(70)27-7-12-31(34(19-27)46(64)65)41-32-13-8-28(58)20-35(32)69-36-21-29(59)9-14-33(36)41/h5-14,19-21,32,41-42,44,59H,3-4,15-18,22-25H2,1-2H3,(H,49,62)(H,51,60)(H,52,61)(H,54,55)(H,64,65)(H2,50,53,66)
InChIKeyHDSSAWNNGHWUGV-UHFFFAOYSA-N
MW978.05 g/mol
LogP1.83
Rot. Bonds20

About 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 73352178) has the molecular formula C48H51N9O12S and a molecular weight of 978.05 g/mol. Its IUPAC name is 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
PubChem CID73352178
Molecular FormulaC48H51N9O12S
Molecular Weight978.05 g/mol
Exact Mass977.34
IUPAC Name5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESCCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIInChI=1S/C48H51N9O12S/c1-3-17-56-44-42(45(63)57(18-4-2)48(56)67)54-43(55-44)26-5-10-30(11-6-26)68-25-40(62)49-15-16-50-47(66)53-24-39(61)52-23-38(60)51-22-37(70)27-7-12-31(34(19-27)46(64)65)41-32-13-8-28(58)20-35(32)69-36-21-29(59)9-14-33(36)41/h5-14,19-21,32,41-42,44,59H,3-4,15-18,22-25H2,1-2H3,(H,49,62)(H,51,60)(H,52,61)(H,54,55)(H,64,65)(H2,50,53,66)
InChIKeyHDSSAWNNGHWUGV-UHFFFAOYSA-N
XLogP1.83
TPSA286.50 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.05
LogP ≤ 51.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 73352178) is 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O.
What is the InChIKey of 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The InChIKey is HDSSAWNNGHWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N9O12S/c1-3-17-56-44-42(45(63)57(18-4-2)48(56)67)54-43(55-44)26-5-10-30(11-6-26)68-25-40(62)49-15-16-50-47(66)53-24-39(61)52-23-38(60)51-22-37(70)27-7-12-31(34(19-27)46(64)65)41-32-13-8-28(58)20-35(32)69-36-21-29(59)9-14-33(36)41/h5-14,19-21,32,41-42,44,59H,3-4,15-18,22-25H2,1-2H3,(H,49,62)(H,51,60)(H,52,61)(H,54,55)(H,64,65)(H2,50,53,66).
What are the key properties of 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 978.05 g/mol, XLogP of 1.83, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamoylamino]acetyl]amino]acetyl]amino]ethanethioyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73352178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).