[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate

C49H92N5O8P — CID 10819587

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H92N5O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-58-38-44(59-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-61-63(56,57)60-39-43-37-45(55)49(62-43)54-42-53-46-47(50)51-41-52-48(46)54/h41-45,49,55H,3-40H2,1-2H3,(H,56,57)(H2,50,51,52)/t43-,44?,45+,49+/m0/s1
InChIKeyUITXOURPCJFPPS-SBJCBHSHSA-N
MW910.28 g/mol
LogP13.12
Rot. Bonds44

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate (PubChem CID 10819587) has the molecular formula C49H92N5O8P and a molecular weight of 910.28 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate
PubChem CID10819587
Molecular FormulaC49H92N5O8P
Molecular Weight910.28 g/mol
Exact Mass909.67
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H92N5O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-58-38-44(59-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-61-63(56,57)60-39-43-37-45(55)49(62-43)54-42-53-46-47(50)51-41-52-48(46)54/h41-45,49,55H,3-40H2,1-2H3,(H,56,57)(H2,50,51,52)/t43-,44?,45+,49+/m0/s1
InChIKeyUITXOURPCJFPPS-SBJCBHSHSA-N
XLogP13.12
TPSA173.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.28
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate with MolForge

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Related Compounds

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate (CID 10819587) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate?
The InChIKey is UITXOURPCJFPPS-SBJCBHSHSA-N. The full InChI is InChI=1S/C49H92N5O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-58-38-44(59-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-61-63(56,57)60-39-43-37-45(55)49(62-43)54-42-53-46-47(50)51-41-52-48(46)54/h41-45,49,55H,3-40H2,1-2H3,(H,56,57)(H2,50,51,52)/t43-,44?,45+,49+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate has a molecular weight of 910.28 g/mol, XLogP of 13.12, 44 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 10819587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).