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

C12H18IN3O2S — CID 58570959

IUPAC(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
SMILESCSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)C[C@H]2O)n1
InChIInChI=1S/C12H18IN3O2S/c1-6-10(13)11(16-12(14-6)19-2)15-8-3-7(5-17)4-9(8)18/h7-9,17-18H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+,9+/m0/s1
InChIKeyHWKZGNJDAFSNPY-DJLDLDEBSA-N
MW395.27 g/mol
LogP1.66
Rot. Bonds4

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

(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol (PubChem CID 58570959) has the molecular formula C12H18IN3O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
PubChem CID58570959
Molecular FormulaC12H18IN3O2S
Molecular Weight395.27 g/mol
Exact Mass395.02
IUPAC Name(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
SMILESCSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)C[C@H]2O)n1
InChIInChI=1S/C12H18IN3O2S/c1-6-10(13)11(16-12(14-6)19-2)15-8-3-7(5-17)4-9(8)18/h7-9,17-18H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+,9+/m0/s1
InChIKeyHWKZGNJDAFSNPY-DJLDLDEBSA-N
XLogP1.66
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 51.66
H-Bond Donors ≤ 53
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 (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol (CID 58570959) is (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol is CSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)C[C@H]2O)n1.
What is the InChIKey of (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
The InChIKey is HWKZGNJDAFSNPY-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H18IN3O2S/c1-6-10(13)11(16-12(14-6)19-2)15-8-3-7(5-17)4-9(8)18/h7-9,17-18H,3-5H2,1-2H3,(H,14,15,16)/t7-,8+,9+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol?
(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol has a molecular weight of 395.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol is sourced from PubChem (CID 58570959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).