[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate

C34H53FN5O11P — CID 16727510

IUPAC[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)n1
InChIInChI=1S/C34H53FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(42)36-28-18-19-39(33(44)37-28)30-17-16-24(49-30)23-48-52(46,47)51-26-20-31(50-27(26)22-41)40-21-25(35)32(43)38-34(40)45/h18-19,21,24,26-27,30-31,41H,2-17,20,22-23H2,1H3,(H,46,47)(H,38,43,45)(H,36,37,42,44)/t24-,26-,27+,30+,31+/m0/s1
InChIKeyLUGZURDZXVNKMH-JXNLRDJHSA-N
MW757.79 g/mol
LogP4.81
Rot. Bonds23

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 16727510) has the molecular formula C34H53FN5O11P and a molecular weight of 757.79 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID16727510
Molecular FormulaC34H53FN5O11P
Molecular Weight757.79 g/mol
Exact Mass757.35
IUPAC Name[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)n1
InChIInChI=1S/C34H53FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(42)36-28-18-19-39(33(44)37-28)30-17-16-24(49-30)23-48-52(46,47)51-26-20-31(50-27(26)22-41)40-21-25(35)32(43)38-34(40)45/h18-19,21,24,26-27,30-31,41H,2-17,20,22-23H2,1H3,(H,46,47)(H,38,43,45)(H,36,37,42,44)/t24-,26-,27+,30+,31+/m0/s1
InChIKeyLUGZURDZXVNKMH-JXNLRDJHSA-N
XLogP4.81
TPSA213.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.79
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 16727510) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LUGZURDZXVNKMH-JXNLRDJHSA-N. The full InChI is InChI=1S/C34H53FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(42)36-28-18-19-39(33(44)37-28)30-17-16-24(49-30)23-48-52(46,47)51-26-20-31(50-27(26)22-41)40-21-25(35)32(43)38-34(40)45/h18-19,21,24,26-27,30-31,41H,2-17,20,22-23H2,1H3,(H,46,47)(H,38,43,45)(H,36,37,42,44)/t24-,26-,27+,30+,31+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 757.79 g/mol, XLogP of 4.81, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 16727510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).