5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

C49H45N9O11S — CID 73346039

IUPAC5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESO=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1
InChIKeyCPTDFIFLVWEGLY-PFVSQMSBSA-N
MW968.02 g/mol
LogP3.58
Rot. Bonds15

About 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 73346039) has the molecular formula C49H45N9O11S and a molecular weight of 968.02 g/mol. Its IUPAC name is 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
PubChem CID73346039
Molecular FormulaC49H45N9O11S
Molecular Weight968.02 g/mol
Exact Mass967.30
IUPAC Name5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESO=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1
InChIKeyCPTDFIFLVWEGLY-PFVSQMSBSA-N
XLogP3.58
TPSA291.64 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.02
LogP ≤ 53.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 73346039) is 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is O=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The InChIKey is CPTDFIFLVWEGLY-PFVSQMSBSA-N. The full InChI is InChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1.
What are the key properties of 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 968.02 g/mol, XLogP of 3.58, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73346039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).