[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate

C35H60N6O4 — CID 66776147

IUPAC[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)C(O)C(CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C35H60N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(42)32(43)28(22-23-45-34(44)31(36)27(2)3)25-41-26-39-29-24-38-35(37)40-33(29)41/h11-12,24,26-28,31-32,43H,4-10,13-23,25,36H2,1-3H3,(H2,37,38,40)/t28?,31-,32?/m0/s1
InChIKeyBISFCYJKSSDODL-AECGNCHPSA-N
MW628.90 g/mol
LogP6.69
Rot. Bonds26

About [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate

[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 66776147) has the molecular formula C35H60N6O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
PubChem CID66776147
Molecular FormulaC35H60N6O4
Molecular Weight628.90 g/mol
Exact Mass628.47
IUPAC Name[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)C(O)C(CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C35H60N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(42)32(43)28(22-23-45-34(44)31(36)27(2)3)25-41-26-39-29-24-38-35(37)40-33(29)41/h11-12,24,26-28,31-32,43H,4-10,13-23,25,36H2,1-3H3,(H2,37,38,40)/t28?,31-,32?/m0/s1
InChIKeyBISFCYJKSSDODL-AECGNCHPSA-N
XLogP6.69
TPSA159.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
CID 66775776
[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate
CID 70308302
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
CID 66776264
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
CID 54426242
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
CID 66775381
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
CID 54140644
[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
CID 54068668
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
CID 66776326
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate
CID 11112596

Frequently Asked Questions

What is the IUPAC name of [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate (CID 66776147) is [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate is CCCCCCCCC=CCCCCCCCCCC(=O)C(O)C(CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is BISFCYJKSSDODL-AECGNCHPSA-N. The full InChI is InChI=1S/C35H60N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(42)32(43)28(22-23-45-34(44)31(36)27(2)3)25-41-26-39-29-24-38-35(37)40-33(29)41/h11-12,24,26-28,31-32,43H,4-10,13-23,25,36H2,1-3H3,(H2,37,38,40)/t28?,31-,32?/m0/s1.
What are the key properties of [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate?
[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 628.90 g/mol, XLogP of 6.69, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 66776147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).