(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol

C20H35NO9S2 — CID 122651922

IUPAC(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)CN(CCOc1ccc(CS)c(CS)c1)C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H35NO9S2/c22-8-17(26)19(28)15(24)6-21(7-16(25)20(29)18(27)9-23)3-4-30-14-2-1-12(10-31)13(5-14)11-32/h1-2,5,15-20,22-29,31-32H,3-4,6-11H2/t15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyFKCMXFJZBCWFOB-YRYYUTHUSA-N
MW497.63 g/mol
LogP-2.62
Rot. Bonds16

About (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol

(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol (PubChem CID 122651922) has the molecular formula C20H35NO9S2 and a molecular weight of 497.63 g/mol. Its IUPAC name is (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
PubChem CID122651922
Molecular FormulaC20H35NO9S2
Molecular Weight497.63 g/mol
Exact Mass497.18
IUPAC Name(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)CN(CCOc1ccc(CS)c(CS)c1)C[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H35NO9S2/c22-8-17(26)19(28)15(24)6-21(7-16(25)20(29)18(27)9-23)3-4-30-14-2-1-12(10-31)13(5-14)11-32/h1-2,5,15-20,22-29,31-32H,3-4,6-11H2/t15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyFKCMXFJZBCWFOB-YRYYUTHUSA-N
XLogP-2.62
TPSA174.31 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.63
LogP ≤ 5-2.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol (CID 122651922) is (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)CN(CCOc1ccc(CS)c(CS)c1)C[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol?
The InChIKey is FKCMXFJZBCWFOB-YRYYUTHUSA-N. The full InChI is InChI=1S/C20H35NO9S2/c22-8-17(26)19(28)15(24)6-21(7-16(25)20(29)18(27)9-23)3-4-30-14-2-1-12(10-31)13(5-14)11-32/h1-2,5,15-20,22-29,31-32H,3-4,6-11H2/t15-,16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol?
(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol has a molecular weight of 497.63 g/mol, XLogP of -2.62, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 122651922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).