disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C8H13NNa2O12S2 — CID 172641760

IUPACdisodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESCC(=O)NC1C(O)OC(COS(=O)(=O)[O-])[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H15NO12S2.2Na/c1-3(10)9-5-7(21-23(16,17)18)6(11)4(20-8(5)12)2-19-22(13,14)15;;/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2/t4?,5?,6-,7-,8?;;/m0../s1
InChIKeyKRVVDMSVZJDXST-KRRUEANVSA-L
MW425.30 g/mol
LogP-10.10
Rot. Bonds6

About disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 172641760) has the molecular formula C8H13NNa2O12S2 and a molecular weight of 425.30 g/mol. Its IUPAC name is disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID172641760
Molecular FormulaC8H13NNa2O12S2
Molecular Weight425.30 g/mol
Exact Mass424.97
IUPAC Namedisodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESCC(=O)NC1C(O)OC(COS(=O)(=O)[O-])[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H15NO12S2.2Na/c1-3(10)9-5-7(21-23(16,17)18)6(11)4(20-8(5)12)2-19-22(13,14)15;;/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2/t4?,5?,6-,7-,8?;;/m0../s1
InChIKeyKRVVDMSVZJDXST-KRRUEANVSA-L
XLogP-10.10
TPSA211.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 5-10.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 172638733
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 91848878
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
CID 153279379
disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide
CID 176539038
(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
CID 90992439
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 11238652
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 70788957

Frequently Asked Questions

What is the IUPAC name of disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 172641760) is disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is CC(=O)NC1C(O)OC(COS(=O)(=O)[O-])[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is KRVVDMSVZJDXST-KRRUEANVSA-L. The full InChI is InChI=1S/C8H15NO12S2.2Na/c1-3(10)9-5-7(21-23(16,17)18)6(11)4(20-8(5)12)2-19-22(13,14)15;;/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2/t4?,5?,6-,7-,8?;;/m0../s1.
What are the key properties of disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 425.30 g/mol, XLogP of -10.10, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 172641760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).