(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid

C16H25N5O3 — CID 139760896

IUPAC(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid
SMILESCC(CCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21)CC(=O)O
InChIInChI=1S/C16H25N5O3/c1-10(7-13(23)24)5-3-4-6-12(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h8-12,22H,3-7H2,1-2H3,(H,23,24)(H2,17,18,19)/t10?,11-,12+/m0/s1
InChIKeyQSILPRQYCMUIHI-GLXQMMQGSA-N
MW335.41 g/mol
LogP2.00
Rot. Bonds9

About (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid

(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid (PubChem CID 139760896) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid.

Molecular Properties

Compound Name(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid
PubChem CID139760896
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid
SMILESCC(CCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21)CC(=O)O
InChIInChI=1S/C16H25N5O3/c1-10(7-13(23)24)5-3-4-6-12(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h8-12,22H,3-7H2,1-2H3,(H,23,24)(H2,17,18,19)/t10?,11-,12+/m0/s1
InChIKeyQSILPRQYCMUIHI-GLXQMMQGSA-N
XLogP2.00
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
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 (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid?
The IUPAC name of (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid (CID 139760896) is (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid.
What is the SMILES notation for (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid?
The canonical SMILES for (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid is CC(CCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21)CC(=O)O.
What is the InChIKey of (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid?
The InChIKey is QSILPRQYCMUIHI-GLXQMMQGSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-10(7-13(23)24)5-3-4-6-12(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h8-12,22H,3-7H2,1-2H3,(H,23,24)(H2,17,18,19)/t10?,11-,12+/m0/s1.
What are the key properties of (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid?
(8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid has a molecular weight of 335.41 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-8-(6-aminopurin-9-yl)-9-hydroxy-3-methyldecanoic acid is sourced from PubChem (CID 139760896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).