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

C15H20N2O4S — CID 88566234

IUPACcis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20N2O4S/c1-4-10-8(2)5-12(22(3)21)17-15(10)16-11-6-9(7-18)13(19)14(11)20/h1,5,9,11,13-14,18-20H,6-7H2,2-3H3,(H,16,17)/t9?,11?,13-,14+,22?/m1/s1
InChIKeyJPIJDVWTGOOOFO-QSFGSYFLSA-N
MW324.40 g/mol
LogP-0.38
Rot. Bonds4

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

cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 88566234) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID88566234
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namecis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESC#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20N2O4S/c1-4-10-8(2)5-12(22(3)21)17-15(10)16-11-6-9(7-18)13(19)14(11)20/h1,5,9,11,13-14,18-20H,6-7H2,2-3H3,(H,16,17)/t9?,11?,13-,14+,22?/m1/s1
InChIKeyJPIJDVWTGOOOFO-QSFGSYFLSA-N
XLogP-0.38
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 88566234) is cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is C#Cc1c(C)cc(S(C)=O)nc1NC1CC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is JPIJDVWTGOOOFO-QSFGSYFLSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-4-10-8(2)5-12(22(3)21)17-15(10)16-11-6-9(7-18)13(19)14(11)20/h1,5,9,11,13-14,18-20H,6-7H2,2-3H3,(H,16,17)/t9?,11?,13-,14+,22?/m1/s1.
What are the key properties of cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 324.40 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-3-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 88566234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).