sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

C33H57N5NaO8P — CID 137169156

IUPACsodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)OCC.[Na+]
InChIInChI=1S/C33H58N5O8P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(39)34-22-28(43-4-2)24-45-47(41,42)44-23-27-20-21-30(46-27)38-26-37-31-32(38)35-25-36-33(31)40;/h25-28,30H,3-24H2,1-2H3,(H,34,39)(H,41,42)(H,35,36,40);/q;+1/p-1/t27-,28?,30+;/m0./s1
InChIKeyQIEXFOHYNIGKMZ-WCWYOTQGSA-M
MW705.81 g/mol
LogP3.09
Rot. Bonds27

About sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 137169156) has the molecular formula C33H57N5NaO8P and a molecular weight of 705.81 g/mol. Its IUPAC name is sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namesodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
PubChem CID137169156
Molecular FormulaC33H57N5NaO8P
Molecular Weight705.81 g/mol
Exact Mass705.38
IUPAC Namesodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)OCC.[Na+]
InChIInChI=1S/C33H58N5O8P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(39)34-22-28(43-4-2)24-45-47(41,42)44-23-27-20-21-30(46-27)38-26-37-31-32(38)35-25-36-33(31)40;/h25-28,30H,3-24H2,1-2H3,(H,34,39)(H,41,42)(H,35,36,40);/q;+1/p-1/t27-,28?,30+;/m0./s1
InChIKeyQIEXFOHYNIGKMZ-WCWYOTQGSA-M
XLogP3.09
TPSA169.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate 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

(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
(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
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135436392
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
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-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
CID 135968504
1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135537056
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 135501267
(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135483722

Frequently Asked Questions

What is the IUPAC name of sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 137169156) is sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate is CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1)OCC.[Na+].
What is the InChIKey of sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is QIEXFOHYNIGKMZ-WCWYOTQGSA-M. The full InChI is InChI=1S/C33H58N5O8P.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(39)34-22-28(43-4-2)24-45-47(41,42)44-23-27-20-21-30(46-27)38-26-37-31-32(38)35-25-36-33(31)40;/h25-28,30H,3-24H2,1-2H3,(H,34,39)(H,41,42)(H,35,36,40);/q;+1/p-1/t27-,28?,30+;/m0./s1.
What are the key properties of sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?
sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 705.81 g/mol, XLogP of 3.09, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 137169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).