[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate

C11H22NO8PS2 — CID 58641072

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate
SMILESCSCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CSC
InChIInChI=1S/C11H22NO8PS2/c1-22-7-10(13)17-5-9(20-11(14)8-23-2)6-19-21(15,16)18-4-3-12/h9H,3-8,12H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyPNCMOUJPQDNQAT-SECBINFHSA-N
MW391.40 g/mol
LogP0.26
Rot. Bonds13

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate (PubChem CID 58641072) has the molecular formula C11H22NO8PS2 and a molecular weight of 391.40 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate
PubChem CID58641072
Molecular FormulaC11H22NO8PS2
Molecular Weight391.40 g/mol
Exact Mass391.05
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate
SMILESCSCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CSC
InChIInChI=1S/C11H22NO8PS2/c1-22-7-10(13)17-5-9(20-11(14)8-23-2)6-19-21(15,16)18-4-3-12/h9H,3-8,12H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyPNCMOUJPQDNQAT-SECBINFHSA-N
XLogP0.26
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate (CID 58641072) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate is CSCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CSC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate?
The InChIKey is PNCMOUJPQDNQAT-SECBINFHSA-N. The full InChI is InChI=1S/C11H22NO8PS2/c1-22-7-10(13)17-5-9(20-11(14)8-23-2)6-19-21(15,16)18-4-3-12/h9H,3-8,12H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate has a molecular weight of 391.40 g/mol, XLogP of 0.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2-methylsulfanylacetyl)oxypropyl] 2-methylsulfanylacetate is sourced from PubChem (CID 58641072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).