[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate

C32H54N6O4 — CID 66776264

IUPAC[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C32H54N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(39)42-23-26(19-20-41-31(40)29(33)25(3)5-2)22-38-24-36-27-21-35-32(34)37-30(27)38/h10-11,21,24-26,29H,4-9,12-20,22-23,33H2,1-3H3,(H2,34,35,37)/t25-,26?,29-/m0/s1
InChIKeyQIVCVTHSSYDFPC-HCRCYYOUSA-N
MW586.82 g/mol
LogP6.13
Rot. Bonds23

About [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate

[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate (PubChem CID 66776264) has the molecular formula C32H54N6O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate.

Molecular Properties

Compound Name[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
PubChem CID66776264
Molecular FormulaC32H54N6O4
Molecular Weight586.82 g/mol
Exact Mass586.42
IUPAC Name[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C32H54N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(39)42-23-26(19-20-41-31(40)29(33)25(3)5-2)22-38-24-36-27-21-35-32(34)37-30(27)38/h10-11,21,24-26,29H,4-9,12-20,22-23,33H2,1-3H3,(H2,34,35,37)/t25-,26?,29-/m0/s1
InChIKeyQIVCVTHSSYDFPC-HCRCYYOUSA-N
XLogP6.13
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.13
H-Bond Donors ≤ 52
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 [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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]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-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
CID 66776147
[(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]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate
CID 70308302
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
CID 54140644
[(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 [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate?
The IUPAC name of [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate (CID 66776264) is [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate.
What is the SMILES notation for [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate?
The canonical SMILES for [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate?
The InChIKey is QIVCVTHSSYDFPC-HCRCYYOUSA-N. The full InChI is InChI=1S/C32H54N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(39)42-23-26(19-20-41-31(40)29(33)25(3)5-2)22-38-24-36-27-21-35-32(34)37-30(27)38/h10-11,21,24-26,29H,4-9,12-20,22-23,33H2,1-3H3,(H2,34,35,37)/t25-,26?,29-/m0/s1.
What are the key properties of [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate?
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate has a molecular weight of 586.82 g/mol, XLogP of 6.13, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate is sourced from PubChem (CID 66776264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).