3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate

C10H18NO9S- — CID 90322093

IUPAC3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate
SMILESO=C(NCCCS(=O)[O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO9S/c12-6-5(20-9(15)8(14)7(6)13)4-19-10(16)11-2-1-3-21(17)18/h5-9,12-15H,1-4H2,(H,11,16)(H,17,18)/p-1/t5-,6-,7+,8-,9?/m1/s1
InChIKeyLDRSKQIWALKGKX-LOFWALOHSA-M
MW328.32 g/mol
LogP-3.22
Rot. Bonds6

About 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate

3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate (PubChem CID 90322093) has the molecular formula C10H18NO9S- and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate.

Molecular Properties

Compound Name3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate
PubChem CID90322093
Molecular FormulaC10H18NO9S-
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC Name3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate
SMILESO=C(NCCCS(=O)[O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO9S/c12-6-5(20-9(15)8(14)7(6)13)4-19-10(16)11-2-1-3-21(17)18/h5-9,12-15H,1-4H2,(H,11,16)(H,17,18)/p-1/t5-,6-,7+,8-,9?/m1/s1
InChIKeyLDRSKQIWALKGKX-LOFWALOHSA-M
XLogP-3.22
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-ethylcarbamate
CID 101002627
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 95369557
(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
CID 156617029
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl N-(5-oxododecyl)carbamate
CID 67702378
3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid
CID 53380619
[(3R,4R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfite
CID 174083205
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
methane;(3,4,5,6-tetrahydroxyoxan-2-yl)methyl prop-2-enoate
CID 161366700
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate?
The IUPAC name of 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate (CID 90322093) is 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate.
What is the SMILES notation for 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate?
The canonical SMILES for 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate is O=C(NCCCS(=O)[O-])OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate?
The InChIKey is LDRSKQIWALKGKX-LOFWALOHSA-M. The full InChI is InChI=1S/C10H19NO9S/c12-6-5(20-9(15)8(14)7(6)13)4-19-10(16)11-2-1-3-21(17)18/h5-9,12-15H,1-4H2,(H,11,16)(H,17,18)/p-1/t5-,6-,7+,8-,9?/m1/s1.
What are the key properties of 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate?
3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate has a molecular weight of 328.32 g/mol, XLogP of -3.22, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate is sourced from PubChem (CID 90322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).