1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

C50H55IN8O12S2 — CID 90075743

IUPAC1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCOCCOCCOCCOCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C50H55IN8O12S2/c51-38-27-41-42(69-30-68-41)28-43(38)73-49-58-44-45(52)55-29-56-46(44)59(49)13-1-10-53-11-2-14-63-16-18-65-20-22-67-23-21-66-19-17-64-15-3-12-54-48(72)57-31-4-7-35-34(24-31)47(62)71-50(35)36-8-5-32(60)25-39(36)70-40-26-33(61)6-9-37(40)50/h4-9,24-29,53,60-61H,1-3,10-23,30H2,(H2,52,55,56)(H2,54,57,72)
InChIKeyGPFWXRWPAUDDHK-UHFFFAOYSA-N
MW1151.07 g/mol
LogP6.70
Rot. Bonds27

About 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (PubChem CID 90075743) has the molecular formula C50H55IN8O12S2 and a molecular weight of 1151.07 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.

Molecular Properties

Compound Name1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
PubChem CID90075743
Molecular FormulaC50H55IN8O12S2
Molecular Weight1151.07 g/mol
Exact Mass1150.24
IUPAC Name1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCOCCOCCOCCOCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C50H55IN8O12S2/c51-38-27-41-42(69-30-68-41)28-43(38)73-49-58-44-45(52)55-29-56-46(44)59(49)13-1-10-53-11-2-14-63-16-18-65-20-22-67-23-21-66-19-17-64-15-3-12-54-48(72)57-31-4-7-35-34(24-31)47(62)71-50(35)36-8-5-32(60)25-39(36)70-40-26-33(61)6-9-37(40)50/h4-9,24-29,53,60-61H,1-3,10-23,30H2,(H2,52,55,56)(H2,54,57,72)
InChIKeyGPFWXRWPAUDDHK-UHFFFAOYSA-N
XLogP6.70
TPSA246.31 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.07
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The IUPAC name of 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (CID 90075743) is 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.
What is the SMILES notation for 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The canonical SMILES for 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCOCCOCCOCCOCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The InChIKey is GPFWXRWPAUDDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55IN8O12S2/c51-38-27-41-42(69-30-68-41)28-43(38)73-49-58-44-45(52)55-29-56-46(44)59(49)13-1-10-53-11-2-14-63-16-18-65-20-22-67-23-21-66-19-17-64-15-3-12-54-48(72)57-31-4-7-35-34(24-31)47(62)71-50(35)36-8-5-32(60)25-39(36)70-40-26-33(61)6-9-37(40)50/h4-9,24-29,53,60-61H,1-3,10-23,30H2,(H2,52,55,56)(H2,54,57,72).
What are the key properties of 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea has a molecular weight of 1151.07 g/mol, XLogP of 6.70, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[2-[2-[3-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is sourced from PubChem (CID 90075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).