(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

C20H25NO5S — CID 90975442

IUPAC(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@@H]1OC(SN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H25NO5S/c22-13-16(23)19-17(24)18(25)20(26-19)27-21(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16-20,22-25H,11-13H2/t16-,17-,18-,19+,20?/m1/s1
InChIKeyKUUXTOPJQJMLAQ-BNCGXOKJSA-N
MW391.49 g/mol
LogP1.14
Rot. Bonds8

About (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (PubChem CID 90975442) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
PubChem CID90975442
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESOC[C@@H](O)[C@@H]1OC(SN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C20H25NO5S/c22-13-16(23)19-17(24)18(25)20(26-19)27-21(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16-20,22-25H,11-13H2/t16-,17-,18-,19+,20?/m1/s1
InChIKeyKUUXTOPJQJMLAQ-BNCGXOKJSA-N
XLogP1.14
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (CID 90975442) is (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is OC[C@@H](O)[C@@H]1OC(SN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The InChIKey is KUUXTOPJQJMLAQ-BNCGXOKJSA-N. The full InChI is InChI=1S/C20H25NO5S/c22-13-16(23)19-17(24)18(25)20(26-19)27-21(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16-20,22-25H,11-13H2/t16-,17-,18-,19+,20?/m1/s1.
What are the key properties of (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
(3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol has a molecular weight of 391.49 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-(dibenzylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 90975442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).