[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium

C25H47N3O9PS+ — CID 169069440

IUPAC[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium
SMILESCCCCCCCCCCCCCCCS(=O)(=O)N[P+](=O)OC1[C@@H](CO)O[C@@H](N2CCC(=O)NC2=O)[C@H]1OC
InChIInChI=1S/C25H46N3O9PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(33,34)27-38(32)37-22-20(19-29)36-24(23(22)35-2)28-17-16-21(30)26-25(28)31/h20,22-24,29H,3-19H2,1-2H3,(H-,26,27,30,31,32)/p+1/t20-,22?,23+,24-/m1/s1
InChIKeyLXIIITOYUNXNGC-DAYVLKHBSA-O
MW596.70 g/mol
LogP3.71
Rot. Bonds21

About [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium

[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium (PubChem CID 169069440) has the molecular formula C25H47N3O9PS+ and a molecular weight of 596.70 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium
PubChem CID169069440
Molecular FormulaC25H47N3O9PS+
Molecular Weight596.70 g/mol
Exact Mass596.28
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium
SMILESCCCCCCCCCCCCCCCS(=O)(=O)N[P+](=O)OC1[C@@H](CO)O[C@@H](N2CCC(=O)NC2=O)[C@H]1OC
InChIInChI=1S/C25H46N3O9PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(33,34)27-38(32)37-22-20(19-29)36-24(23(22)35-2)28-17-16-21(30)26-25(28)31/h20,22-24,29H,3-19H2,1-2H3,(H-,26,27,30,31,32)/p+1/t20-,22?,23+,24-/m1/s1
InChIKeyLXIIITOYUNXNGC-DAYVLKHBSA-O
XLogP3.71
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium?
The IUPAC name of [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium (CID 169069440) is [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium is CCCCCCCCCCCCCCCS(=O)(=O)N[P+](=O)OC1[C@@H](CO)O[C@@H](N2CCC(=O)NC2=O)[C@H]1OC.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium?
The InChIKey is LXIIITOYUNXNGC-DAYVLKHBSA-O. The full InChI is InChI=1S/C25H46N3O9PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(33,34)27-38(32)37-22-20(19-29)36-24(23(22)35-2)28-17-16-21(30)26-25(28)31/h20,22-24,29H,3-19H2,1-2H3,(H-,26,27,30,31,32)/p+1/t20-,22?,23+,24-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium?
[(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium has a molecular weight of 596.70 g/mol, XLogP of 3.71, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-(pentadecylsulfonylamino)phosphanium is sourced from PubChem (CID 169069440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).