(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol

C13H20IN3O2S2 — CID 90368856

IUPAC(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol
SMILESCSc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](SC)[C@H]2O)n1
InChIInChI=1S/C13H20IN3O2S2/c1-6-9(14)12(17-13(15-6)21-3)16-8-4-7(5-18)11(20-2)10(8)19/h7-8,10-11,18-19H,4-5H2,1-3H3,(H,15,16,17)/t7?,8-,10+,11+/m1/s1
InChIKeyFSYLBBUTTUSFGH-NGJJGHSNSA-N
MW441.36 g/mol
LogP2.00
Rot. Bonds5

About (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol

(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol (PubChem CID 90368856) has the molecular formula C13H20IN3O2S2 and a molecular weight of 441.36 g/mol. Its IUPAC name is (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol
PubChem CID90368856
Molecular FormulaC13H20IN3O2S2
Molecular Weight441.36 g/mol
Exact Mass441.00
IUPAC Name(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol
SMILESCSc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](SC)[C@H]2O)n1
InChIInChI=1S/C13H20IN3O2S2/c1-6-9(14)12(17-13(15-6)21-3)16-8-4-7(5-18)11(20-2)10(8)19/h7-8,10-11,18-19H,4-5H2,1-3H3,(H,15,16,17)/t7?,8-,10+,11+/m1/s1
InChIKeyFSYLBBUTTUSFGH-NGJJGHSNSA-N
XLogP2.00
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol?
The IUPAC name of (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol (CID 90368856) is (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol.
What is the SMILES notation for (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol?
The canonical SMILES for (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol is CSc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](SC)[C@H]2O)n1.
What is the InChIKey of (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol?
The InChIKey is FSYLBBUTTUSFGH-NGJJGHSNSA-N. The full InChI is InChI=1S/C13H20IN3O2S2/c1-6-9(14)12(17-13(15-6)21-3)16-8-4-7(5-18)11(20-2)10(8)19/h7-8,10-11,18-19H,4-5H2,1-3H3,(H,15,16,17)/t7?,8-,10+,11+/m1/s1.
What are the key properties of (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol?
(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol has a molecular weight of 441.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol is sourced from PubChem (CID 90368856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).