N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide
C38H36N10O6S — CID 139208893
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(N)(=O)=O
InChIInChI=1S/C38H36N10O6S/c1-46(2)24-10-13-27-30(16-24)54-31-17-25(47(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(50)48(38)55(40,51)52)34(49)41-18-21-5-7-22(8-6-21)19-53-35-32-33(43-20-42-32)44-37(39)45-35/h5-17,20H,18-19H2,1-4H3,(H,41,49)(H2,40,51,52)(H3,39,42,43,44,45)
InChIKeyQFIPMPZDQDAQBQ-UHFFFAOYSA-N
MW760.84 g/mol
LogP3.63
Rot. Bonds9
About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 139208893) has the molecular formula C38H36N10O6S and a molecular weight of 760.84 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide |
|---|---|
| PubChem CID | 139208893 |
| Molecular Formula | C38H36N10O6S |
| Molecular Weight | 760.84 g/mol |
| Exact Mass | 760.25 |
| IUPAC Name | N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide |
| SMILES | CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(N)(=O)=O |
| InChI | InChI=1S/C38H36N10O6S/c1-46(2)24-10-13-27-30(16-24)54-31-17-25(47(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(50)48(38)55(40,51)52)34(49)41-18-21-5-7-22(8-6-21)19-53-35-32-33(43-20-42-32)44-37(39)45-35/h5-17,20H,18-19H2,1-4H3,(H,41,49)(H2,40,51,52)(H3,39,42,43,44,45) |
| InChIKey | QFIPMPZDQDAQBQ-UHFFFAOYSA-N |
| XLogP | 3.63 |
| TPSA | 214.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 760.84 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 139208893) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(N)(=O)=O.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide?
The InChIKey is QFIPMPZDQDAQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N10O6S/c1-46(2)24-10-13-27-30(16-24)54-31-17-25(47(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(50)48(38)55(40,51)52)34(49)41-18-21-5-7-22(8-6-21)19-53-35-32-33(43-20-42-32)44-37(39)45-35/h5-17,20H,18-19H2,1-4H3,(H,41,49)(H2,40,51,52)(H3,39,42,43,44,45).
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 760.84 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 139208893 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.