[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate

C15H24N6O4 — CID 135544014

IUPAC[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
InChIKeyATSZELKUSAREPW-ZJUUUORDSA-N
MW352.40 g/mol
LogP-0.77
Rot. Bonds8

About [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate

[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 135544014) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate
PubChem CID135544014
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
InChIKeyATSZELKUSAREPW-ZJUUUORDSA-N
XLogP-0.77
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate (CID 135544014) is [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC[C@@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ATSZELKUSAREPW-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1.
What are the key properties of [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate?
[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 352.40 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 135544014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).