[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium

C34H57N3O11P+ — CID 156738194

IUPAC[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCC(C)C(=O)OCC(=O)NCCCCCCOC1C(O[P+](=O)O)=C(CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H56N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-26(2)33(41)46-25-29(40)35-21-17-14-15-18-23-45-31-30(48-49(43)44)27(24-38)47-32(31)37-22-20-28(39)36-34(37)42/h20,22,26,31-32,38H,3-19,21,23-25H2,1-2H3,(H2-,35,36,39,40,42,43,44)/p+1/t26?,31?,32-/m1/s1
InChIKeyOMJZBJSUIQQGLW-WHIZWKIISA-O
MW714.81 g/mol
LogP5.27
Rot. Bonds28

About [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium

[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium (PubChem CID 156738194) has the molecular formula C34H57N3O11P+ and a molecular weight of 714.81 g/mol. Its IUPAC name is [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium
PubChem CID156738194
Molecular FormulaC34H57N3O11P+
Molecular Weight714.81 g/mol
Exact Mass714.37
IUPAC Name[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCC(C)C(=O)OCC(=O)NCCCCCCOC1C(O[P+](=O)O)=C(CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H56N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-26(2)33(41)46-25-29(40)35-21-17-14-15-18-23-45-31-30(48-49(43)44)27(24-38)47-32(31)37-22-20-28(39)36-34(37)42/h20,22,26,31-32,38H,3-19,21,23-25H2,1-2H3,(H2-,35,36,39,40,42,43,44)/p+1/t26?,31?,32-/m1/s1
InChIKeyOMJZBJSUIQQGLW-WHIZWKIISA-O
XLogP5.27
TPSA195.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590700
(2S)-2-[[(2S)-2-[[(2S)-2-amino-7-(heptanoylamino)heptanoyl]amino]-7-(heptanoylamino)heptanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 21147342
1-[(2R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2,3-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 144647512
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-dodecyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 513527
(2R,3R,4R)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-nonyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 171350923
1-[(2R,3R,4S,5R)-5-(5-fluorodecylperoxymethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 87167984
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
CID 90393372
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-dodecylpropanamide
CID 46223596
2-(2-aminohexadecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 56664693
1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178062098

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium (CID 156738194) is [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium is CCCCCCCCCCCCCCC(C)C(=O)OCC(=O)NCCCCCCOC1C(O[P+](=O)O)=C(CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is OMJZBJSUIQQGLW-WHIZWKIISA-O. The full InChI is InChI=1S/C34H56N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-26(2)33(41)46-25-29(40)35-21-17-14-15-18-23-45-31-30(48-49(43)44)27(24-38)47-32(31)37-22-20-28(39)36-34(37)42/h20,22,26,31-32,38H,3-19,21,23-25H2,1-2H3,(H2-,35,36,39,40,42,43,44)/p+1/t26?,31?,32-/m1/s1.
What are the key properties of [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium?
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 714.81 g/mol, XLogP of 5.27, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-3-[6-[[2-(2-methylhexadecanoyloxy)acetyl]amino]hexoxy]-2,3-dihydrofuran-4-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 156738194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).