9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine

C20H28N10S2 — CID 102169719

IUPAC9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCCCSSCCCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C20H28N10S2/c21-17-15-19(25-11-23-17)29(13-27-15)7-3-1-5-9-31-32-10-6-2-4-8-30-14-28-16-18(22)24-12-26-20(16)30/h11-14H,1-10H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyJLMLEHCBMBLBLR-UHFFFAOYSA-N
MW472.65 g/mol
LogP3.55
Rot. Bonds13

About 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine

9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine (PubChem CID 102169719) has the molecular formula C20H28N10S2 and a molecular weight of 472.65 g/mol. Its IUPAC name is 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine.

Molecular Properties

Compound Name9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
PubChem CID102169719
Molecular FormulaC20H28N10S2
Molecular Weight472.65 g/mol
Exact Mass472.19
IUPAC Name9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCCCSSCCCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C20H28N10S2/c21-17-15-19(25-11-23-17)29(13-27-15)7-3-1-5-9-31-32-10-6-2-4-8-30-14-28-16-18(22)24-12-26-20(16)30/h11-14H,1-10H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyJLMLEHCBMBLBLR-UHFFFAOYSA-N
XLogP3.55
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101015764
9-pent-4-ynylpurin-6-amine
CID 91098853
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine
CID 62873662
9-(6-anilinohexyl)purin-6-amine
CID 67346454
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415

Frequently Asked Questions

What is the IUPAC name of 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine?
The IUPAC name of 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine (CID 102169719) is 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine.
What is the SMILES notation for 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine?
The canonical SMILES for 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine is Nc1ncnc2c1ncn2CCCCCSSCCCCCn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine?
The InChIKey is JLMLEHCBMBLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N10S2/c21-17-15-19(25-11-23-17)29(13-27-15)7-3-1-5-9-31-32-10-6-2-4-8-30-14-28-16-18(22)24-12-26-20(16)30/h11-14H,1-10H2,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine?
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine has a molecular weight of 472.65 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine is sourced from PubChem (CID 102169719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).