11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate

C38H60N10O4S2 — CID 101017253

IUPAC11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
SMILESNc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C38H60N10O4S2/c39-35-33-37(43-27-41-35)47(29-45-33)21-19-31(49)51-23-15-11-7-3-1-5-9-13-17-25-53-54-26-18-14-10-6-2-4-8-12-16-24-52-32(50)20-22-48-30-46-34-36(40)42-28-44-38(34)48/h27-30H,1-26H2,(H2,39,41,43)(H2,40,42,44)
InChIKeyXOCBIDAOMSLCJQ-UHFFFAOYSA-N
MW785.10 g/mol
LogP8.10
Rot. Bonds31

About 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate

11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate (PubChem CID 101017253) has the molecular formula C38H60N10O4S2 and a molecular weight of 785.10 g/mol. Its IUPAC name is 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate.

Molecular Properties

Compound Name11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
PubChem CID101017253
Molecular FormulaC38H60N10O4S2
Molecular Weight785.10 g/mol
Exact Mass784.42
IUPAC Name11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
SMILESNc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C38H60N10O4S2/c39-35-33-37(43-27-41-35)47(29-45-33)21-19-31(49)51-23-15-11-7-3-1-5-9-13-17-25-53-54-26-18-14-10-6-2-4-8-12-16-24-52-32(50)20-22-48-30-46-34-36(40)42-28-44-38(34)48/h27-30H,1-26H2,(H2,39,41,43)(H2,40,42,44)
InChIKeyXOCBIDAOMSLCJQ-UHFFFAOYSA-N
XLogP8.10
TPSA191.84 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.10
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101015764
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
CID 135302954
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
CID 102383764

Frequently Asked Questions

What is the IUPAC name of 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate?
The IUPAC name of 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate (CID 101017253) is 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate.
What is the SMILES notation for 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate?
The canonical SMILES for 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate is Nc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)CCn1cnc2c(N)ncnc21.
What is the InChIKey of 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate?
The InChIKey is XOCBIDAOMSLCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N10O4S2/c39-35-33-37(43-27-41-35)47(29-45-33)21-19-31(49)51-23-15-11-7-3-1-5-9-13-17-25-53-54-26-18-14-10-6-2-4-8-12-16-24-52-32(50)20-22-48-30-46-34-36(40)42-28-44-38(34)48/h27-30H,1-26H2,(H2,39,41,43)(H2,40,42,44).
What are the key properties of 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate?
11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate has a molecular weight of 785.10 g/mol, XLogP of 8.10, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate is sourced from PubChem (CID 101017253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).