heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate

C32H66N3Na7O39S5 — CID 161361983

IUPACheptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
SMILESC.C[C@H]1OC(COS(=O)(=O)[O-])CC(O)C1N.NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].NC1COC(COS(=O)(=O)[O-])[C@@H](O)C1O.O.O.O.O.O=C([O-])C1CC(O)C(O)CO1.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H15NO6S.C6H13NO9S2.C6H13NO7S.C6H10O8S.C6H10O5.CH4.7Na.4H2O/c1-4-7(8)6(9)2-5(14-4)3-13-15(10,11)12;7-5-3-14-4(2-15-17(8,9)10)1-6(5)16-18(11,12)13;7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;/h4-7,9H,2-3,8H2,1H3,(H,10,11,12);4-6H,1-3,7H2,(H,8,9,10)(H,11,12,13);3-6,8-9H,1-2,7H2,(H,10,11,12);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3-5,7-8H,1-2H2,(H,9,10);1H4;;;;;;;;4*1H2/q;;;;;;7*+1;;;;/p-7/t4-,5?,6?,7?;;3?,4?,5?,6-;;;;;;;;;;;;;;/m1.1............../s1
InChIKeyFTQCUFWCQTZMML-HTJHZBIDSA-G
MW1438.13 g/mol
LogP-36.99
Rot. Bonds15

About heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate

heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate (PubChem CID 161361983) has the molecular formula C32H66N3Na7O39S5 and a molecular weight of 1438.13 g/mol. Its IUPAC name is heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate.

Molecular Properties

Compound Nameheptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
PubChem CID161361983
Molecular FormulaC32H66N3Na7O39S5
Molecular Weight1438.13 g/mol
Exact Mass1437.12
IUPAC Nameheptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
SMILESC.C[C@H]1OC(COS(=O)(=O)[O-])CC(O)C1N.NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].NC1COC(COS(=O)(=O)[O-])[C@@H](O)C1O.O.O.O.O.O=C([O-])C1CC(O)C(O)CO1.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H15NO6S.C6H13NO9S2.C6H13NO7S.C6H10O8S.C6H10O5.CH4.7Na.4H2O/c1-4-7(8)6(9)2-5(14-4)3-13-15(10,11)12;7-5-3-14-4(2-15-17(8,9)10)1-6(5)16-18(11,12)13;7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;/h4-7,9H,2-3,8H2,1H3,(H,10,11,12);4-6H,1-3,7H2,(H,8,9,10)(H,11,12,13);3-6,8-9H,1-2,7H2,(H,10,11,12);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3-5,7-8H,1-2H2,(H,9,10);1H4;;;;;;;;4*1H2/q;;;;;;7*+1;;;;/p-7/t4-,5?,6?,7?;;3?,4?,5?,6-;;;;;;;;;;;;;;/m1.1............../s1
InChIKeyFTQCUFWCQTZMML-HTJHZBIDSA-G
XLogP-36.99
TPSA784.00 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.13
LogP ≤ 5-36.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate?
The IUPAC name of heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate (CID 161361983) is heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate.
What is the SMILES notation for heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate?
The canonical SMILES for heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate is C.C[C@H]1OC(COS(=O)(=O)[O-])CC(O)C1N.NC1COC(COS(=O)(=O)[O-])CC1OS(=O)(=O)[O-].NC1COC(COS(=O)(=O)[O-])[C@@H](O)C1O.O.O.O.O.O=C([O-])C1CC(O)C(O)CO1.O=C([O-])C1CC(O)C(OS(=O)(=O)[O-])CO1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate?
The InChIKey is FTQCUFWCQTZMML-HTJHZBIDSA-G. The full InChI is InChI=1S/C7H15NO6S.C6H13NO9S2.C6H13NO7S.C6H10O8S.C6H10O5.CH4.7Na.4H2O/c1-4-7(8)6(9)2-5(14-4)3-13-15(10,11)12;7-5-3-14-4(2-15-17(8,9)10)1-6(5)16-18(11,12)13;7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;7-3-1-5(6(9)10)11-2-4(3)8;;;;;;;;;;;;/h4-7,9H,2-3,8H2,1H3,(H,10,11,12);4-6H,1-3,7H2,(H,8,9,10)(H,11,12,13);3-6,8-9H,1-2,7H2,(H,10,11,12);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);3-5,7-8H,1-2H2,(H,9,10);1H4;;;;;;;;4*1H2/q;;;;;;7*+1;;;;/p-7/t4-,5?,6?,7?;;3?,4?,5?,6-;;;;;;;;;;;;;;/m1.1............../s1.
What are the key properties of heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate?
heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate has a molecular weight of 1438.13 g/mol, XLogP of -36.99, 15 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate is sourced from PubChem (CID 161361983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).