[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C34H59N3O11P+ — CID 166590700

IUPAC[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)NCCCCCCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H58N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(40)46-26(2)32(41)35-22-18-15-16-19-24-45-31-30(48-49(43)44)27(25-38)47-33(31)37-23-21-28(39)36-34(37)42/h21,23,26-27,30-31,33,38H,3-20,22,24-25H2,1-2H3,(H2-,35,36,39,41,42,43,44)/p+1/t26-,27-,30?,31+,33-/m1/s1
InChIKeyRBAOZDPTIQWNJE-RIJMNDHUSA-O
MW716.83 g/mol
LogP4.94
Rot. Bonds28

About [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 166590700) has the molecular formula C34H59N3O11P+ and a molecular weight of 716.83 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID166590700
Molecular FormulaC34H59N3O11P+
Molecular Weight716.83 g/mol
Exact Mass716.39
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)NCCCCCCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C34H58N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(40)46-26(2)32(41)35-22-18-15-16-19-24-45-31-30(48-49(43)44)27(25-38)47-33(31)37-23-21-28(39)36-34(37)42/h21,23,26-27,30-31,33,38H,3-20,22,24-25H2,1-2H3,(H2-,35,36,39,41,42,43,44)/p+1/t26-,27-,30?,31+,33-/m1/s1
InChIKeyRBAOZDPTIQWNJE-RIJMNDHUSA-O
XLogP4.94
TPSA195.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 54.94
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'}

Analyze [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174036493
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-[(3-iodobenzoyl)amino]hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 171600632
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
CID 169033931
[(2R,5R)-4-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexoxy]-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174002968
methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
CID 170222580
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(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) is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is CCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)NCCCCCCO[C@H]1C(O[P+](=O)O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is RBAOZDPTIQWNJE-RIJMNDHUSA-O. The full InChI is InChI=1S/C34H58N3O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(40)46-26(2)32(41)35-22-18-15-16-19-24-45-31-30(48-49(43)44)27(25-38)47-33(31)37-23-21-28(39)36-34(37)42/h21,23,26-27,30-31,33,38H,3-20,22,24-25H2,1-2H3,(H2-,35,36,39,41,42,43,44)/p+1/t26-,27-,30?,31+,33-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 716.83 g/mol, XLogP of 4.94, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 166590700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).