benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid

C20H31NO10S2 — CID 3035499

IUPACbenzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid
SMILESOC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CN(Cc1ccccc1)C(=S)S
InChIInChI=1S/C20H31NO10S2/c22-8-12(25)18(31-19-17(29)16(28)15(27)13(9-23)30-19)14(26)11(24)7-21(20(32)33)6-10-4-2-1-3-5-10/h1-5,11-19,22-29H,6-9H2,(H,32,33)/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1
InChIKeyJGRGMNUUTJDQJK-GSKLIESDSA-N
MW509.60 g/mol
LogP-3.04
Rot. Bonds11

About benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid

benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid (PubChem CID 3035499) has the molecular formula C20H31NO10S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid
PubChem CID3035499
Molecular FormulaC20H31NO10S2
Molecular Weight509.60 g/mol
Exact Mass509.14
IUPAC Namebenzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid
SMILESOC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CN(Cc1ccccc1)C(=S)S
InChIInChI=1S/C20H31NO10S2/c22-8-12(25)18(31-19-17(29)16(28)15(27)13(9-23)30-19)14(26)11(24)7-21(20(32)33)6-10-4-2-1-3-5-10/h1-5,11-19,22-29H,6-9H2,(H,32,33)/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1
InChIKeyJGRGMNUUTJDQJK-GSKLIESDSA-N
XLogP-3.04
TPSA183.54 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 5-3.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid?
The IUPAC name of benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid (CID 3035499) is benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid.
What is the SMILES notation for benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid?
The canonical SMILES for benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid is OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CN(Cc1ccccc1)C(=S)S.
What is the InChIKey of benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid?
The InChIKey is JGRGMNUUTJDQJK-GSKLIESDSA-N. The full InChI is InChI=1S/C20H31NO10S2/c22-8-12(25)18(31-19-17(29)16(28)15(27)13(9-23)30-19)14(26)11(24)7-21(20(32)33)6-10-4-2-1-3-5-10/h1-5,11-19,22-29H,6-9H2,(H,32,33)/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1.
What are the key properties of benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid?
benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid has a molecular weight of 509.60 g/mol, XLogP of -3.04, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamodithioic acid is sourced from PubChem (CID 3035499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).