(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol

C13H21N5O2 — CID 10779057

IUPAC(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol
SMILESCCCCOC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H21N5O2/c1-3-4-5-20-6-10(9(2)19)18-8-17-11-12(14)15-7-16-13(11)18/h7-10,19H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m0/s1
InChIKeyJLZPQJZPCMKWRD-VHSXEESVSA-N
MW279.34 g/mol
LogP1.15
Rot. Bonds7

About (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol

(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol (PubChem CID 10779057) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol
PubChem CID10779057
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol
SMILESCCCCOC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H21N5O2/c1-3-4-5-20-6-10(9(2)19)18-8-17-11-12(14)15-7-16-13(11)18/h7-10,19H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m0/s1
InChIKeyJLZPQJZPCMKWRD-VHSXEESVSA-N
XLogP1.15
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol?
The IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol (CID 10779057) is (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol.
What is the SMILES notation for (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol?
The canonical SMILES for (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol is CCCCOC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21.
What is the InChIKey of (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol?
The InChIKey is JLZPQJZPCMKWRD-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-4-5-20-6-10(9(2)19)18-8-17-11-12(14)15-7-16-13(11)18/h7-10,19H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m0/s1.
What are the key properties of (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol?
(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol has a molecular weight of 279.34 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol is sourced from PubChem (CID 10779057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).