[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate

C35H59FN6O6 — CID 173108836

IUPAC[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCCCCCCCC)OC(=O)[C@@H](N)C(C)C)C(=O)N1
InChIInChI=1S/C35H59FN6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(48-31(45)29(37)24(2)3)30(44)35-32(40-34(38)41-33(35)46)42(23-39-35)28-21-25(36)27(22-43)47-28/h23-29,43H,4-22,37H2,1-3H3,(H2,38,41,46)/t25?,26?,27-,28-,29+,35?/m1/s1
InChIKeyVJZHUAXPRKWJIN-DEGOUXJUSA-N
MW678.89 g/mol
LogP5.09
Rot. Bonds24

About [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate

[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 173108836) has the molecular formula C35H59FN6O6 and a molecular weight of 678.89 g/mol. Its IUPAC name is [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID173108836
Molecular FormulaC35H59FN6O6
Molecular Weight678.89 g/mol
Exact Mass678.45
IUPAC Name[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate
SMILES[H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCCCCCCCC)OC(=O)[C@@H](N)C(C)C)C(=O)N1
InChIInChI=1S/C35H59FN6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(48-31(45)29(37)24(2)3)30(44)35-32(40-34(38)41-33(35)46)42(23-39-35)28-21-25(36)27(22-43)47-28/h23-29,43H,4-22,37H2,1-3H3,(H2,38,41,46)/t25?,26?,27-,28-,29+,35?/m1/s1
InChIKeyVJZHUAXPRKWJIN-DEGOUXJUSA-N
XLogP5.09
TPSA179.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate (CID 173108836) is [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate is [H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCCCCCCCC)OC(=O)[C@@H](N)C(C)C)C(=O)N1.
What is the InChIKey of [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is VJZHUAXPRKWJIN-DEGOUXJUSA-N. The full InChI is InChI=1S/C35H59FN6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(48-31(45)29(37)24(2)3)30(44)35-32(40-34(38)41-33(35)46)42(23-39-35)28-21-25(36)27(22-43)47-28/h23-29,43H,4-22,37H2,1-3H3,(H2,38,41,46)/t25?,26?,27-,28-,29+,35?/m1/s1.
What are the key properties of [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate?
[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 678.89 g/mol, XLogP of 5.09, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxoicosan-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 173108836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).