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

C71H72Cl3N21O12S3 — CID 163566912

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(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.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)Cc2ccccc2)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H26ClN7O4S.C25H24ClN7O4S.C20H22ClN7O4S/c27-25-31-23(28)22-24(32-25)33(17-30-22)11-4-5-13-38-26(35)29-15-19-8-9-21-20(14-19)10-12-34(21)39(36,37)16-18-6-2-1-3-7-18;26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19;1-33(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/h1-3,6-10,12,14,17H,4-5,11,13,15-16H2,(H,29,35)(H2,28,31,32);1-3,6-10,12,14,16H,4-5,11,13,15H2,(H,28,34)(H2,27,30,31);4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyFVZJSOFWMWSDCE-UHFFFAOYSA-N
MW1614.05 g/mol
LogP10.59
Rot. Bonds27

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (PubChem CID 163566912) has the molecular formula C71H72Cl3N21O12S3 and a molecular weight of 1614.05 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
PubChem CID163566912
Molecular FormulaC71H72Cl3N21O12S3
Molecular Weight1614.05 g/mol
Exact Mass1611.39
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(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.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)Cc2ccccc2)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H26ClN7O4S.C25H24ClN7O4S.C20H22ClN7O4S/c27-25-31-23(28)22-24(32-25)33(17-30-22)11-4-5-13-38-26(35)29-15-19-8-9-21-20(14-19)10-12-34(21)39(36,37)16-18-6-2-1-3-7-18;26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19;1-33(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/h1-3,6-10,12,14,17H,4-5,11,13,15-16H2,(H,29,35)(H2,28,31,32);1-3,6-10,12,14,16H,4-5,11,13,15H2,(H,28,34)(H2,27,30,31);4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeyFVZJSOFWMWSDCE-UHFFFAOYSA-N
XLogP10.59
TPSA441.06 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.05
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (CID 163566912) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)Cc2ccccc2)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The InChIKey is FVZJSOFWMWSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O4S.C25H24ClN7O4S.C20H22ClN7O4S/c27-25-31-23(28)22-24(32-25)33(17-30-22)11-4-5-13-38-26(35)29-15-19-8-9-21-20(14-19)10-12-34(21)39(36,37)16-18-6-2-1-3-7-18;26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19;1-33(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/h1-3,6-10,12,14,17H,4-5,11,13,15-16H2,(H,29,35)(H2,28,31,32);1-3,6-10,12,14,16H,4-5,11,13,15H2,(H,28,34)(H2,27,30,31);4-6,8,10,12H,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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;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-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate has a molecular weight of 1614.05 g/mol, XLogP of 10.59, 27 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[1-(benzenesulfonyl)indol-5-yl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-benzylsulfonylindol-5-yl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate is sourced from PubChem (CID 163566912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).