sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate

C20H38NaO8PS2 — CID 172873656

IUPACsodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
SMILESCCCCCCC(=O)SC[C@H](COP(=O)([O-])OCC(O)CO)SC(=O)CCCCCC.[Na+]
InChIInChI=1S/C20H39O8PS2.Na/c1-3-5-7-9-11-19(23)30-16-18(31-20(24)12-10-8-6-4-2)15-28-29(25,26)27-14-17(22)13-21;/h17-18,21-22H,3-16H2,1-2H3,(H,25,26);/q;+1/p-1/t17?,18-;/m0./s1
InChIKeySPKCIJIUMWAHSF-SZOUEMSFSA-M
MW524.61 g/mol
LogP0.67
Rot. Bonds20

About sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate

sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate (PubChem CID 172873656) has the molecular formula C20H38NaO8PS2 and a molecular weight of 524.61 g/mol. Its IUPAC name is sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate.

Molecular Properties

Compound Namesodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
PubChem CID172873656
Molecular FormulaC20H38NaO8PS2
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Namesodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
SMILESCCCCCCC(=O)SC[C@H](COP(=O)([O-])OCC(O)CO)SC(=O)CCCCCC.[Na+]
InChIInChI=1S/C20H39O8PS2.Na/c1-3-5-7-9-11-19(23)30-16-18(31-20(24)12-10-8-6-4-2)15-28-29(25,26)27-14-17(22)13-21;/h17-18,21-22H,3-16H2,1-2H3,(H,25,26);/q;+1/p-1/t17?,18-;/m0./s1
InChIKeySPKCIJIUMWAHSF-SZOUEMSFSA-M
XLogP0.67
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl 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

2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10029440
S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135773561
S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
CID 10000219
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
CID 146036991
2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
CID 171042162

Frequently Asked Questions

What is the IUPAC name of sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate?
The IUPAC name of sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate (CID 172873656) is sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate.
What is the SMILES notation for sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate?
The canonical SMILES for sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate is CCCCCCC(=O)SC[C@H](COP(=O)([O-])OCC(O)CO)SC(=O)CCCCCC.[Na+].
What is the InChIKey of sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate?
The InChIKey is SPKCIJIUMWAHSF-SZOUEMSFSA-M. The full InChI is InChI=1S/C20H39O8PS2.Na/c1-3-5-7-9-11-19(23)30-16-18(31-20(24)12-10-8-6-4-2)15-28-29(25,26)27-14-17(22)13-21;/h17-18,21-22H,3-16H2,1-2H3,(H,25,26);/q;+1/p-1/t17?,18-;/m0./s1.
What are the key properties of sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate?
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate has a molecular weight of 524.61 g/mol, XLogP of 0.67, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate is sourced from PubChem (CID 172873656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).