[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate

C16H26N6O3 — CID 66776165

IUPAC[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H](CCO)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C16H26N6O3/c1-3-10(2)13(17)15(24)25-8-11(4-5-23)7-22-9-20-12-6-19-16(18)21-14(12)22/h6,9-11,13,23H,3-5,7-8,17H2,1-2H3,(H2,18,19,21)/t10?,11-,13+/m1/s1
InChIKeyJIBFVRNTYQZXHP-ZNVNOEFISA-N
MW350.42 g/mol
LogP0.32
Rot. Bonds9

About [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate

[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate (PubChem CID 66776165) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
PubChem CID66776165
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H](CCO)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C16H26N6O3/c1-3-10(2)13(17)15(24)25-8-11(4-5-23)7-22-9-20-12-6-19-16(18)21-14(12)22/h6,9-11,13,23H,3-5,7-8,17H2,1-2H3,(H2,18,19,21)/t10?,11-,13+/m1/s1
InChIKeyJIBFVRNTYQZXHP-ZNVNOEFISA-N
XLogP0.32
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate (CID 66776165) is [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate is CCC(C)[C@H](N)C(=O)OC[C@H](CCO)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate?
The InChIKey is JIBFVRNTYQZXHP-ZNVNOEFISA-N. The full InChI is InChI=1S/C16H26N6O3/c1-3-10(2)13(17)15(24)25-8-11(4-5-23)7-22-9-20-12-6-19-16(18)21-14(12)22/h6,9-11,13,23H,3-5,7-8,17H2,1-2H3,(H2,18,19,21)/t10?,11-,13+/m1/s1.
What are the key properties of [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate?
[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate has a molecular weight of 350.42 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 66776165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).