[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate

C36H64N6O5 — CID 137082115

IUPAC[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(CCCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C36H64N6O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(43)47-28(4)29(22-21-24-46-35(45)31(37)27(3)6-2)25-42-26-39-32-33(42)40-36(38)41-34(32)44/h26-29,31H,5-25,37H2,1-4H3,(H3,38,40,41,44)/t27-,28+,29?,31-/m0/s1
InChIKeyCRMPKWXGLYJDRF-OASDMKMQSA-N
MW660.95 g/mol
LogP7.21
Rot. Bonds27

About [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate

[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate (PubChem CID 137082115) has the molecular formula C36H64N6O5 and a molecular weight of 660.95 g/mol. Its IUPAC name is [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate
PubChem CID137082115
Molecular FormulaC36H64N6O5
Molecular Weight660.95 g/mol
Exact Mass660.49
IUPAC Name[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(CCCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C36H64N6O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(43)47-28(4)29(22-21-24-46-35(45)31(37)27(3)6-2)25-42-26-39-32-33(42)40-36(38)41-34(32)44/h26-29,31H,5-25,37H2,1-4H3,(H3,38,40,41,44)/t27-,28+,29?,31-/m0/s1
InChIKeyCRMPKWXGLYJDRF-OASDMKMQSA-N
XLogP7.21
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[(3R)-5-[(2S)-2-amino-3-methylbutanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pentyl] octadecanoate;bis(2,2,2-trifluoroacetic acid)
CID 135484181
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[(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
octyl 8-[3-(2-amino-6-oxo-1H-purin-9-yl)propyl-[8-[23-[2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]cyclopropyl]-16,17-dimethyltricosan-9-yl]oxy-8-oxooctyl]amino]octanoate
CID 139376645

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate?
The IUPAC name of [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate (CID 137082115) is [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(CCCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate?
The InChIKey is CRMPKWXGLYJDRF-OASDMKMQSA-N. The full InChI is InChI=1S/C36H64N6O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(43)47-28(4)29(22-21-24-46-35(45)31(37)27(3)6-2)25-42-26-39-32-33(42)40-36(38)41-34(32)44/h26-29,31H,5-25,37H2,1-4H3,(H3,38,40,41,44)/t27-,28+,29?,31-/m0/s1.
What are the key properties of [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate?
[(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate has a molecular weight of 660.95 g/mol, XLogP of 7.21, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]hexan-2-yl] octadecanoate is sourced from PubChem (CID 137082115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).