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

C30H49FN6O6 — CID 173109235

IUPAC[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILES[H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1
InChIInChI=1S/C30H49FN6O6/c1-4-6-7-8-9-10-11-12-13-14-15-21(43-26(40)24(32)19(3)5-2)25(39)30-27(35-29(33)36-28(30)41)37(18-34-30)23-16-20(31)22(17-38)42-23/h18-24,38H,4-17,32H2,1-3H3,(H2,33,36,41)/t19-,20?,21?,22+,23+,24-,30?/m0/s1
InChIKeyGHMFNEAIQWCHMT-DPUQRTIISA-N
MW608.76 g/mol
LogP3.14
Rot. Bonds19

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

[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 173109235) has the molecular formula C30H49FN6O6 and a molecular weight of 608.76 g/mol. Its IUPAC name is [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID173109235
Molecular FormulaC30H49FN6O6
Molecular Weight608.76 g/mol
Exact Mass608.37
IUPAC Name[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILES[H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1
InChIInChI=1S/C30H49FN6O6/c1-4-6-7-8-9-10-11-12-13-14-15-21(43-26(40)24(32)19(3)5-2)25(39)30-27(35-29(33)36-28(30)41)37(18-34-30)23-16-20(31)22(17-38)42-23/h18-24,38H,4-17,32H2,1-3H3,(H2,33,36,41)/t19-,20?,21?,22+,23+,24-,30?/m0/s1
InChIKeyGHMFNEAIQWCHMT-DPUQRTIISA-N
XLogP3.14
TPSA179.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 53.14
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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Related Compounds

[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
(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 138811082
[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 156594921
decan-2-yl 2-hydroxypropanoate
CID 118918104
ethanesulfonic acid;tetracosan-11-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817477
ethanesulfonic acid;icosan-9-yl (2S,3S)-2-amino-3-methylpentanoate
CID 175817785
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-tributylstannylpyrimidine-2,4-dione
CID 121487478
9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
CID 163199924
9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
CID 171037029
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
[(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octan-1-yl] 2-methyloctanoate
CID 175070815
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027

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-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (CID 173109235) is [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is [H]/N=C1\N=C2N([C@H]3CC(F)[C@@H](CO)O3)C=NC2(C(=O)C(CCCCCCCCCCCC)OC(=O)[C@@H](N)[C@@H](C)CC)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-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is GHMFNEAIQWCHMT-DPUQRTIISA-N. The full InChI is InChI=1S/C30H49FN6O6/c1-4-6-7-8-9-10-11-12-13-14-15-21(43-26(40)24(32)19(3)5-2)25(39)30-27(35-29(33)36-28(30)41)37(18-34-30)23-16-20(31)22(17-38)42-23/h18-24,38H,4-17,32H2,1-3H3,(H2,33,36,41)/t19-,20?,21?,22+,23+,24-,30?/m0/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-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
[1-[9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-imino-6-oxopurin-5-yl]-1-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 608.76 g/mol, XLogP of 3.14, 19 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-oxotetradecan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 173109235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).