4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate

C20H22ClN7O4S — CID 138611615

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21
InChIInChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeySBQQEHDHIKDBNL-UHFFFAOYSA-N
MW491.96 g/mol
LogP2.53
Rot. Bonds8

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (PubChem CID 138611615) has the molecular formula C20H22ClN7O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
PubChem CID138611615
Molecular FormulaC20H22ClN7O4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21
InChIInChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeySBQQEHDHIKDBNL-UHFFFAOYSA-N
XLogP2.53
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (CID 138611615) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate is CS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The InChIKey is SBQQEHDHIKDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate has a molecular weight of 491.96 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate is sourced from PubChem (CID 138611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).