2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol

C15H27N5O4S2 — CID 126599992

IUPAC2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol
SMILESCCCSSCCCOC1N=C(N)Nc2c1ncn2COC(CO)CO
InChIInChI=1S/C15H27N5O4S2/c1-2-5-25-26-6-3-4-23-14-12-13(18-15(16)19-14)20(9-17-12)10-24-11(7-21)8-22/h9,11,14,21-22H,2-8,10H2,1H3,(H3,16,18,19)
InChIKeyTZUPZVJCUZAASU-UHFFFAOYSA-N
MW405.55 g/mol
LogP1.15
Rot. Bonds13

About 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol

2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol (PubChem CID 126599992) has the molecular formula C15H27N5O4S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol
PubChem CID126599992
Molecular FormulaC15H27N5O4S2
Molecular Weight405.55 g/mol
Exact Mass405.15
IUPAC Name2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol
SMILESCCCSSCCCOC1N=C(N)Nc2c1ncn2COC(CO)CO
InChIInChI=1S/C15H27N5O4S2/c1-2-5-25-26-6-3-4-23-14-12-13(18-15(16)19-14)20(9-17-12)10-24-11(7-21)8-22/h9,11,14,21-22H,2-8,10H2,1H3,(H3,16,18,19)
InChIKeyTZUPZVJCUZAASU-UHFFFAOYSA-N
XLogP1.15
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol?
The IUPAC name of 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol (CID 126599992) is 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol.
What is the SMILES notation for 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol?
The canonical SMILES for 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol is CCCSSCCCOC1N=C(N)Nc2c1ncn2COC(CO)CO.
What is the InChIKey of 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol?
The InChIKey is TZUPZVJCUZAASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O4S2/c1-2-5-25-26-6-3-4-23-14-12-13(18-15(16)19-14)20(9-17-12)10-24-11(7-21)8-22/h9,11,14,21-22H,2-8,10H2,1H3,(H3,16,18,19).
What are the key properties of 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol?
2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol has a molecular weight of 405.55 g/mol, XLogP of 1.15, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol is sourced from PubChem (CID 126599992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).