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

C12H18IN3O3S — CID 58570237

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H18IN3O3S/c1-5-8(13)11(16-12(14-5)20-2)15-7-3-6(4-17)9(18)10(7)19/h6-7,9-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t6-,7-,9-,10+/m1/s1
InChIKeyRLBVXIXNUXGXQG-ZXZZCXTASA-N
MW411.27 g/mol
LogP0.63
Rot. Bonds4

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol (PubChem CID 58570237) has the molecular formula C12H18IN3O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
PubChem CID58570237
Molecular FormulaC12H18IN3O3S
Molecular Weight411.27 g/mol
Exact Mass411.01
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
SMILESCSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H18IN3O3S/c1-5-8(13)11(16-12(14-5)20-2)15-7-3-6(4-17)9(18)10(7)19/h6-7,9-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t6-,7-,9-,10+/m1/s1
InChIKeyRLBVXIXNUXGXQG-ZXZZCXTASA-N
XLogP0.63
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol (CID 58570237) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol is CSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
The InChIKey is RLBVXIXNUXGXQG-ZXZZCXTASA-N. The full InChI is InChI=1S/C12H18IN3O3S/c1-5-8(13)11(16-12(14-5)20-2)15-7-3-6(4-17)9(18)10(7)19/h6-7,9-10,17-19H,3-4H2,1-2H3,(H,14,15,16)/t6-,7-,9-,10+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol has a molecular weight of 411.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).