[(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)

C38H62F6N6O9 — CID 135484181

IUPAC[(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)
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H60N6O5.2C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(41)44-22-20-27(21-23-45-33(43)29(35)26(2)3)24-40-25-37-30-31(40)38-34(36)39-32(30)42;2*3-2(4,5)1(6)7/h25-27,29H,4-24,35H2,1-3H3,(H3,36,38,39,42);2*(H,6,7)/t27-,29+;;/m1../s1
InChIKeyKIZWABHLNUZGEX-SCIHWSBRSA-N
MW860.93 g/mol
LogP7.70
Rot. Bonds26

About [(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)

[(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) (PubChem CID 135484181) has the molecular formula C38H62F6N6O9 and a molecular weight of 860.93 g/mol. Its IUPAC name is [(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).

Molecular Properties

Compound Name[(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)
PubChem CID135484181
Molecular FormulaC38H62F6N6O9
Molecular Weight860.93 g/mol
Exact Mass860.45
IUPAC Name[(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)
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H60N6O5.2C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(41)44-22-20-27(21-23-45-33(43)29(35)26(2)3)24-40-25-37-30-31(40)38-34(36)39-32(30)42;2*3-2(4,5)1(6)7/h25-27,29H,4-24,35H2,1-3H3,(H3,36,38,39,42);2*(H,6,7)/t27-,29+;;/m1../s1
InChIKeyKIZWABHLNUZGEX-SCIHWSBRSA-N
XLogP7.70
TPSA242.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.93
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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) 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)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
[(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)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
[(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
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
[(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
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
CID 66775776
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate
CID 66776079

Frequently Asked Questions

What is the IUPAC name of [(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)?
The IUPAC name of [(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) is [(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).
What is the SMILES notation for [(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)?
The canonical SMILES for [(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) is CCCCCCCCCCCCCCCCCC(=O)OCC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(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)?
The InChIKey is KIZWABHLNUZGEX-SCIHWSBRSA-N. The full InChI is InChI=1S/C34H60N6O5.2C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(41)44-22-20-27(21-23-45-33(43)29(35)26(2)3)24-40-25-37-30-31(40)38-34(36)39-32(30)42;2*3-2(4,5)1(6)7/h25-27,29H,4-24,35H2,1-3H3,(H3,36,38,39,42);2*(H,6,7)/t27-,29+;;/m1../s1.
What are the key properties of [(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)?
[(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) has a molecular weight of 860.93 g/mol, XLogP of 7.70, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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) is sourced from PubChem (CID 135484181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).