cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol

C13H19IN2O3S — CID 58570593

IUPACcis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol
SMILESCSc1cc(C)c(I)c(NC2CC(CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H19IN2O3S/c1-6-3-9(20-2)16-13(10(6)14)15-8-4-7(5-17)11(18)12(8)19/h3,7-8,11-12,17-19H,4-5H2,1-2H3,(H,15,16)/t7?,8?,11-,12+/m1/s1
InChIKeyJFWUGYPAHAJXLV-OTZPESIESA-N
MW410.28 g/mol
LogP1.23
Rot. Bonds4

About cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol

cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol (PubChem CID 58570593) has the molecular formula C13H19IN2O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol
PubChem CID58570593
Molecular FormulaC13H19IN2O3S
Molecular Weight410.28 g/mol
Exact Mass410.02
IUPAC Namecis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol
SMILESCSc1cc(C)c(I)c(NC2CC(CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C13H19IN2O3S/c1-6-3-9(20-2)16-13(10(6)14)15-8-4-7(5-17)11(18)12(8)19/h3,7-8,11-12,17-19H,4-5H2,1-2H3,(H,15,16)/t7?,8?,11-,12+/m1/s1
InChIKeyJFWUGYPAHAJXLV-OTZPESIESA-N
XLogP1.23
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol (CID 58570593) is cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol is CSc1cc(C)c(I)c(NC2CC(CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol?
The InChIKey is JFWUGYPAHAJXLV-OTZPESIESA-N. The full InChI is InChI=1S/C13H19IN2O3S/c1-6-3-9(20-2)16-13(10(6)14)15-8-4-7(5-17)11(18)12(8)19/h3,7-8,11-12,17-19H,4-5H2,1-2H3,(H,15,16)/t7?,8?,11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol?
cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol has a molecular weight of 410.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-3-(hydroxymethyl)-5-[(3-iodo-4-methyl-6-methylsulfanyl-2-pyridinyl)amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).