[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C36H56N3O7P — CID 53382096

IUPAC[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C36H56N3O7P/c1-27(2)12-9-15-30(5)18-10-16-28(3)13-7-8-14-29(4)17-11-19-31(6)20-22-34(40)37-33-24-25-39(36(41)38-33)35-23-21-32(46-35)26-45-47(42,43)44/h12-14,18-19,24-25,32,35H,7-11,15-17,20-23,26H2,1-6H3,(H2,42,43,44)(H,37,38,40,41)/b28-13+,29-14+,30-18+,31-19+/t32-,35+/m0/s1
InChIKeyJRXHCGZJZQXPGN-WIEJZORSSA-N
MW673.83 g/mol
LogP8.62
Rot. Bonds20

About [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 53382096) has the molecular formula C36H56N3O7P and a molecular weight of 673.83 g/mol. Its IUPAC name is [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID53382096
Molecular FormulaC36H56N3O7P
Molecular Weight673.83 g/mol
Exact Mass673.39
IUPAC Name[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C36H56N3O7P/c1-27(2)12-9-15-30(5)18-10-16-28(3)13-7-8-14-29(4)17-11-19-31(6)20-22-34(40)37-33-24-25-39(36(41)38-33)35-23-21-32(46-35)26-45-47(42,43)44/h12-14,18-19,24-25,32,35H,7-11,15-17,20-23,26H2,1-6H3,(H2,42,43,44)(H,37,38,40,41)/b28-13+,29-14+,30-18+,31-19+/t32-,35+/m0/s1
InChIKeyJRXHCGZJZQXPGN-WIEJZORSSA-N
XLogP8.62
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.83
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 58271907
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
N-[2-oxo-1-[(5S)-5-(3-oxodocosa-4,7,10,13,16,19-hexaenoxymethyl)oxolan-2-yl]pyrimidin-4-yl]docosa-4,7,10,13,16,19-hexaenamide
CID 123422416
[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
CID 20742980
[(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
[(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 146031052
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium
CID 6373407
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CID 678698

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 53382096) is [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JRXHCGZJZQXPGN-WIEJZORSSA-N. The full InChI is InChI=1S/C36H56N3O7P/c1-27(2)12-9-15-30(5)18-10-16-28(3)13-7-8-14-29(4)17-11-19-31(6)20-22-34(40)37-33-24-25-39(36(41)38-33)35-23-21-32(46-35)26-45-47(42,43)44/h12-14,18-19,24-25,32,35H,7-11,15-17,20-23,26H2,1-6H3,(H2,42,43,44)(H,37,38,40,41)/b28-13+,29-14+,30-18+,31-19+/t32-,35+/m0/s1.
What are the key properties of [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 673.83 g/mol, XLogP of 8.62, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 53382096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).