[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

C79H131N3O12 — CID 153328129

IUPAC[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H131N3O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-59-89-69-62-68(77(86)92-66-74(84)94-79(88)64-73(93-71(79)65-83)82-58-57-72(81-78(82)87)80-76(85)67-55-50-49-51-56-67)63-70(90-60-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)91-61-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-58,62-63,71,73,83,88H,4-48,52-54,59-61,64-66H2,1-3H3,(H,80,81,85,87)/t71-,73-,79-/m1/s1
InChIKeyPCRUWUBPKDHPPB-SRDPQLEESA-N
MW1314.93 g/mol
LogP20.79
Rot. Bonds62

About [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328129) has the molecular formula C79H131N3O12 and a molecular weight of 1314.93 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.

Molecular Properties

Compound Name[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
PubChem CID153328129
Molecular FormulaC79H131N3O12
Molecular Weight1314.93 g/mol
Exact Mass1313.97
IUPAC Name[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H131N3O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-59-89-69-62-68(77(86)92-66-74(84)94-79(88)64-73(93-71(79)65-83)82-58-57-72(81-78(82)87)80-76(85)67-55-50-49-51-56-67)63-70(90-60-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)91-61-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-58,62-63,71,73,83,88H,4-48,52-54,59-61,64-66H2,1-3H3,(H,80,81,85,87)/t71-,73-,79-/m1/s1
InChIKeyPCRUWUBPKDHPPB-SRDPQLEESA-N
XLogP20.79
TPSA193.97 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds62
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.93
LogP ≤ 520.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
CID 153328131
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate
CID 162078277
N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66629024
decyl 3-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]benzoate
CID 66978483
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154047073
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The IUPAC name of [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (CID 153328129) is [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.
What is the SMILES notation for [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The canonical SMILES for [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@]2(O)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The InChIKey is PCRUWUBPKDHPPB-SRDPQLEESA-N. The full InChI is InChI=1S/C79H131N3O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-59-89-69-62-68(77(86)92-66-74(84)94-79(88)64-73(93-71(79)65-83)82-58-57-72(81-78(82)87)80-76(85)67-55-50-49-51-56-67)63-70(90-60-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)75(69)91-61-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,55-58,62-63,71,73,83,88H,4-48,52-54,59-61,64-66H2,1-3H3,(H,80,81,85,87)/t71-,73-,79-/m1/s1.
What are the key properties of [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
[2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate has a molecular weight of 1314.93 g/mol, XLogP of 20.79, 62 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 153328129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).