(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate

C9H22NO7PS — CID 139606330

IUPAC(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate
SMILESCOC(C)COP(=O)(ONCC(C)(O)O)OC(C)S
InChIInChI=1S/C9H22NO7PS/c1-7(14-4)5-15-18(13,16-8(2)19)17-10-6-9(3,11)12/h7-8,10-12,19H,5-6H2,1-4H3
InChIKeyZLYJFQFAURAUTN-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.66
Rot. Bonds10

About (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate

(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate (PubChem CID 139606330) has the molecular formula C9H22NO7PS and a molecular weight of 319.32 g/mol. Its IUPAC name is (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate.

Molecular Properties

Compound Name(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate
PubChem CID139606330
Molecular FormulaC9H22NO7PS
Molecular Weight319.32 g/mol
Exact Mass319.09
IUPAC Name(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate
SMILESCOC(C)COP(=O)(ONCC(C)(O)O)OC(C)S
InChIInChI=1S/C9H22NO7PS/c1-7(14-4)5-15-18(13,16-8(2)19)17-10-6-9(3,11)12/h7-8,10-12,19H,5-6H2,1-4H3
InChIKeyZLYJFQFAURAUTN-UHFFFAOYSA-N
XLogP0.66
TPSA106.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate?
The IUPAC name of (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate (CID 139606330) is (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate.
What is the SMILES notation for (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate?
The canonical SMILES for (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate is COC(C)COP(=O)(ONCC(C)(O)O)OC(C)S.
What is the InChIKey of (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate?
The InChIKey is ZLYJFQFAURAUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO7PS/c1-7(14-4)5-15-18(13,16-8(2)19)17-10-6-9(3,11)12/h7-8,10-12,19H,5-6H2,1-4H3.
What are the key properties of (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate?
(2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate has a molecular weight of 319.32 g/mol, XLogP of 0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxypropylamino) 2-methoxypropyl 1-sulfanylethyl phosphate is sourced from PubChem (CID 139606330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).