4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one

C25H43N3O6 — CID 68805095

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
SMILESCCCCCCCCCCCCCCCC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
InChIInChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(30)18-16-28(25(33)27-23(18)26)24-22(32)21(31)20(17-29)34-24/h16,20-22,24,29,31-32H,2-15,17H2,1H3,(H2,26,27,33)/t20-,21-,22+,24-/m1/s1
InChIKeyMVGISDRCQJWVCP-PIATZUFCSA-N
MW481.63 g/mol
LogP3.10
Rot. Bonds17

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one (PubChem CID 68805095) has the molecular formula C25H43N3O6 and a molecular weight of 481.63 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
PubChem CID68805095
Molecular FormulaC25H43N3O6
Molecular Weight481.63 g/mol
Exact Mass481.32
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
SMILESCCCCCCCCCCCCCCCC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N
InChIInChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(30)18-16-28(25(33)27-23(18)26)24-22(32)21(31)20(17-29)34-24/h16,20-22,24,29,31-32H,2-15,17H2,1H3,(H2,26,27,33)/t20-,21-,22+,24-/m1/s1
InChIKeyMVGISDRCQJWVCP-PIATZUFCSA-N
XLogP3.10
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
CID 69347447
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 67463674
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylpent-1-enyl)pyrimidin-2-one
CID 54162200
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one (CID 68805095) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one is CCCCCCCCCCCCCCCC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one?
The InChIKey is MVGISDRCQJWVCP-PIATZUFCSA-N. The full InChI is InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(30)18-16-28(25(33)27-23(18)26)24-22(32)21(31)20(17-29)34-24/h16,20-22,24,29,31-32H,2-15,17H2,1H3,(H2,26,27,33)/t20-,21-,22+,24-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one has a molecular weight of 481.63 g/mol, XLogP of 3.10, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one is sourced from PubChem (CID 68805095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).