S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate

C7H17NO10P2S — CID 154193474

IUPACS-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)(C)C(N)C(O)(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C7H17NO10P2S/c1-4(9)21-6(2,3)5(8)7(10,17-19(11,12)13)18-20(14,15)16/h5,10H,8H2,1-3H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyXEZGPVFAZDDKGE-UHFFFAOYSA-N
MW369.23 g/mol
LogP-0.76
Rot. Bonds7

About S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate

S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate (PubChem CID 154193474) has the molecular formula C7H17NO10P2S and a molecular weight of 369.23 g/mol. Its IUPAC name is S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate
PubChem CID154193474
Molecular FormulaC7H17NO10P2S
Molecular Weight369.23 g/mol
Exact Mass369.00
IUPAC NameS-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)(C)C(N)C(O)(OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C7H17NO10P2S/c1-4(9)21-6(2,3)5(8)7(10,17-19(11,12)13)18-20(14,15)16/h5,10H,8H2,1-3H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyXEZGPVFAZDDKGE-UHFFFAOYSA-N
XLogP-0.76
TPSA196.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate with MolForge

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Related Compounds

(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
CID 54313110
(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
CID 137349914
(2,4-dimethyl-3-oxopentan-2-yl) dihydrogen phosphate
CID 177092698
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid
CID 101017528
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
dimethylamino 2-methylpropanoate;hydrochloride
CID 90220610
[hydroxy(dimethoxy)methyl] dihydrogen phosphate
CID 11851022
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 118090901
S-(2-silylpropan-2-yl) ethanethioate
CID 123808530
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
(4-hydroxy-2-methylbutan-2-yl)oxyphosphonamidic acid
CID 87319148

Frequently Asked Questions

What is the IUPAC name of S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate?
The IUPAC name of S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate (CID 154193474) is S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate.
What is the SMILES notation for S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate?
The canonical SMILES for S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate is CC(=O)SC(C)(C)C(N)C(O)(OP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate?
The InChIKey is XEZGPVFAZDDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO10P2S/c1-4(9)21-6(2,3)5(8)7(10,17-19(11,12)13)18-20(14,15)16/h5,10H,8H2,1-3H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate?
S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate has a molecular weight of 369.23 g/mol, XLogP of -0.76, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-amino-4-hydroxy-2-methyl-4,4-diphosphonooxybutan-2-yl) ethanethioate is sourced from PubChem (CID 154193474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).