2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide

C20H34N4O6 — CID 11026313

IUPAC2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide
SMILESCCCCCCCCNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C20H34N4O6/c1-3-4-5-6-7-8-9-22-15(26)12-29-17-16(27)14(11-25)30-19(17)24-10-13(2)18(21)23-20(24)28/h10,14,16-17,19,25,27H,3-9,11-12H2,1-2H3,(H,22,26)(H2,21,23,28)/t14-,16-,17-,19-/m1/s1
InChIKeyGIEOKOQXKRMNGE-KLICCBINSA-N
MW426.51 g/mol
LogP0.25
Rot. Bonds12

About 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide

2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide (PubChem CID 11026313) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide
PubChem CID11026313
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Name2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide
SMILESCCCCCCCCNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C20H34N4O6/c1-3-4-5-6-7-8-9-22-15(26)12-29-17-16(27)14(11-25)30-19(17)24-10-13(2)18(21)23-20(24)28/h10,14,16-17,19,25,27H,3-9,11-12H2,1-2H3,(H,22,26)(H2,21,23,28)/t14-,16-,17-,19-/m1/s1
InChIKeyGIEOKOQXKRMNGE-KLICCBINSA-N
XLogP0.25
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.25
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)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
CID 69347447
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
CID 68805095
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;hydrochloride
CID 70466663
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
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
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid
CID 121380337
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
CID 137432663

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide (CID 11026313) is 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide is CCCCCCCCNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide?
The InChIKey is GIEOKOQXKRMNGE-KLICCBINSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-3-4-5-6-7-8-9-22-15(26)12-29-17-16(27)14(11-25)30-19(17)24-10-13(2)18(21)23-20(24)28/h10,14,16-17,19,25,27H,3-9,11-12H2,1-2H3,(H,22,26)(H2,21,23,28)/t14-,16-,17-,19-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide?
2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide has a molecular weight of 426.51 g/mol, XLogP of 0.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide is sourced from PubChem (CID 11026313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).