11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate

C30H53N5O3S2 — CID 101015764

IUPAC11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
SMILESNc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCO
InChIInChI=1S/C30H53N5O3S2/c31-29-28-30(33-25-32-29)35(26-34-28)20-19-27(37)38-22-16-12-8-4-2-6-10-14-18-24-40-39-23-17-13-9-5-1-3-7-11-15-21-36/h25-26,36H,1-24H2,(H2,31,32,33)
InChIKeyVJWGMEFUYCJZCN-UHFFFAOYSA-N
MW595.92 g/mol
LogP7.74
Rot. Bonds27

About 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate

11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate (PubChem CID 101015764) has the molecular formula C30H53N5O3S2 and a molecular weight of 595.92 g/mol. Its IUPAC name is 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate.

Molecular Properties

Compound Name11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
PubChem CID101015764
Molecular FormulaC30H53N5O3S2
Molecular Weight595.92 g/mol
Exact Mass595.36
IUPAC Name11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
SMILESNc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCO
InChIInChI=1S/C30H53N5O3S2/c31-29-28-30(33-25-32-29)35(26-34-28)20-19-27(37)38-22-16-12-8-4-2-6-10-14-18-24-40-39-23-17-13-9-5-1-3-7-11-15-21-36/h25-26,36H,1-24H2,(H2,31,32,33)
InChIKeyVJWGMEFUYCJZCN-UHFFFAOYSA-N
XLogP7.74
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.92
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate?
The IUPAC name of 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate (CID 101015764) is 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate.
What is the SMILES notation for 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate?
The canonical SMILES for 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate is Nc1ncnc2c1ncn2CCC(=O)OCCCCCCCCCCCSSCCCCCCCCCCCO.
What is the InChIKey of 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate?
The InChIKey is VJWGMEFUYCJZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O3S2/c31-29-28-30(33-25-32-29)35(26-34-28)20-19-27(37)38-22-16-12-8-4-2-6-10-14-18-24-40-39-23-17-13-9-5-1-3-7-11-15-21-36/h25-26,36H,1-24H2,(H2,31,32,33).
What are the key properties of 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate?
11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate has a molecular weight of 595.92 g/mol, XLogP of 7.74, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate is sourced from PubChem (CID 101015764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).