sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate

C16H18NNaO10S — CID 134814102

IUPACsodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate
SMILESCc1cc(=O)oc2cc(O[C@H]3OC(CO)[C@@H](O)C(O)C3NS(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H19NO10S.Na/c1-7-4-12(19)26-10-5-8(2-3-9(7)10)25-16-13(17-28(22,23)24)15(21)14(20)11(6-18)27-16;/h2-5,11,13-18,20-21H,6H2,1H3,(H,22,23,24);/q;+1/p-1/t11?,13?,14-,15?,16+;/m1./s1
InChIKeyLMECUNAMBHBGFU-HSERJAKASA-M
MW439.37 g/mol
LogP-4.66
Rot. Bonds5

About sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate

sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate (PubChem CID 134814102) has the molecular formula C16H18NNaO10S and a molecular weight of 439.37 g/mol. Its IUPAC name is sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate.

Molecular Properties

Compound Namesodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate
PubChem CID134814102
Molecular FormulaC16H18NNaO10S
Molecular Weight439.37 g/mol
Exact Mass439.05
IUPAC Namesodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate
SMILESCc1cc(=O)oc2cc(O[C@H]3OC(CO)[C@@H](O)C(O)C3NS(=O)(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C16H19NO10S.Na/c1-7-4-12(19)26-10-5-8(2-3-9(7)10)25-16-13(17-28(22,23)24)15(21)14(20)11(6-18)27-16;/h2-5,11,13-18,20-21H,6H2,1H3,(H,22,23,24);/q;+1/p-1/t11?,13?,14-,15?,16+;/m1./s1
InChIKeyLMECUNAMBHBGFU-HSERJAKASA-M
XLogP-4.66
TPSA178.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 5-4.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
(2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,5-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 53309753
N-[(2S,3S,4R,5S,6R)-2-[(2S,3S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 125037641
N-[(2S,3R,4S,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 98046971
N-[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124934536
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89319328
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
CID 102504974
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 95162696
[5-acetamido-3,4-dihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
CID 3356504

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate?
The IUPAC name of sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate (CID 134814102) is sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate.
What is the SMILES notation for sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate?
The canonical SMILES for sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate is Cc1cc(=O)oc2cc(O[C@H]3OC(CO)[C@@H](O)C(O)C3NS(=O)(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate?
The InChIKey is LMECUNAMBHBGFU-HSERJAKASA-M. The full InChI is InChI=1S/C16H19NO10S.Na/c1-7-4-12(19)26-10-5-8(2-3-9(7)10)25-16-13(17-28(22,23)24)15(21)14(20)11(6-18)27-16;/h2-5,11,13-18,20-21H,6H2,1H3,(H,22,23,24);/q;+1/p-1/t11?,13?,14-,15?,16+;/m1./s1.
What are the key properties of sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate?
sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate has a molecular weight of 439.37 g/mol, XLogP of -4.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate is sourced from PubChem (CID 134814102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).