[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)

C21H48N3O8PS — CID 11261132

IUPAC[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SCP(=O)(O)O.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C9H18NO8PS.2C6H15N/c1-4(12)10-6-8(14)7(13)5(2-11)18-9(6)20-3-19(15,16)17;2*1-4-7(5-2)6-3/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)(H2,15,16,17);2*4-6H2,1-3H3/t5-,6-,7-,8-,9-;;/m1../s1
InChIKeyISKFXJMVEIAXAK-XXRYBXOZSA-N
MW533.67 g/mol
LogP0.49
Rot. Bonds11

About [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) (PubChem CID 11261132) has the molecular formula C21H48N3O8PS and a molecular weight of 533.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)
PubChem CID11261132
Molecular FormulaC21H48N3O8PS
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SCP(=O)(O)O.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C9H18NO8PS.2C6H15N/c1-4(12)10-6-8(14)7(13)5(2-11)18-9(6)20-3-19(15,16)17;2*1-4-7(5-2)6-3/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)(H2,15,16,17);2*4-6H2,1-3H3/t5-,6-,7-,8-,9-;;/m1../s1
InChIKeyISKFXJMVEIAXAK-XXRYBXOZSA-N
XLogP0.49
TPSA163.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) with MolForge

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Launch Full Analysis

Related Compounds

N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410
methyl 3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
CID 166480175
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxopropyl)oxan-3-yl]acetamide
CID 11379971
[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate
CID 164681486
N-[(3R,4R,5R,6R)-2-[[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 173295647
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) (CID 11261132) is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine).
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SCP(=O)(O)O.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)?
The InChIKey is ISKFXJMVEIAXAK-XXRYBXOZSA-N. The full InChI is InChI=1S/C9H18NO8PS.2C6H15N/c1-4(12)10-6-8(14)7(13)5(2-11)18-9(6)20-3-19(15,16)17;2*1-4-7(5-2)6-3/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)(H2,15,16,17);2*4-6H2,1-3H3/t5-,6-,7-,8-,9-;;/m1../s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine)?
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) has a molecular weight of 533.67 g/mol, XLogP of 0.49, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylphosphonic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 11261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).