(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C35H51N6O6P — CID 136592648

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(=O)(OC)OC[C@@H]1CCC(n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C35H51N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(42)36-25-26-40-48(44,45-2)46-27-30-23-24-32(47-30)41-29-39-33-34(41)37-28-38-35(33)43/h4-5,7-8,10-11,13-14,16-17,19-20,28-30,32H,3,6,9,12,15,18,21-27H2,1-2H3,(H,36,42)(H,40,44)(H,37,38,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32?,48?/m0/s1
InChIKeyNOBUJBZPTNTIOE-XMDKVAEVSA-N
MW682.80 g/mol
LogP6.75
Rot. Bonds23

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 136592648) has the molecular formula C35H51N6O6P and a molecular weight of 682.80 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID136592648
Molecular FormulaC35H51N6O6P
Molecular Weight682.80 g/mol
Exact Mass682.36
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(=O)(OC)OC[C@@H]1CCC(n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C35H51N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(42)36-25-26-40-48(44,45-2)46-27-30-23-24-32(47-30)41-29-39-33-34(41)37-28-38-35(33)43/h4-5,7-8,10-11,13-14,16-17,19-20,28-30,32H,3,6,9,12,15,18,21-27H2,1-2H3,(H,36,42)(H,40,44)(H,37,38,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32?,48?/m0/s1
InChIKeyNOBUJBZPTNTIOE-XMDKVAEVSA-N
XLogP6.75
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 136592661
2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid
CID 137025607
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144762927
sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137169156
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[[5-(6-amino-8-chloropurin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144762882
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[ethoxy-[[5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy]phosphanyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144762834
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
N-[2-[[[5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123301000
3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135980781

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 136592648) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNP(=O)(OC)OC[C@@H]1CCC(n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is NOBUJBZPTNTIOE-XMDKVAEVSA-N. The full InChI is InChI=1S/C35H51N6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(42)36-25-26-40-48(44,45-2)46-27-30-23-24-32(47-30)41-29-39-33-34(41)37-28-38-35(33)43/h4-5,7-8,10-11,13-14,16-17,19-20,28-30,32H,3,6,9,12,15,18,21-27H2,1-2H3,(H,36,42)(H,40,44)(H,37,38,43)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32?,48?/m0/s1.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 682.80 g/mol, XLogP of 6.75, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[methoxy-[[(2S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 136592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).