(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol

C19H22N4O5S2 — CID 46888405

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H22N4O5S2/c1-30(27,28)13-4-2-11(3-5-13)8-29-19-15-18(20-9-21-19)23(10-22-15)14-6-12(7-24)16(25)17(14)26/h2-5,9-10,12,14,16-17,24-26H,6-8H2,1H3/t12-,14-,16-,17+/m1/s1
InChIKeyGDHTVTHUCPOZER-WNOSKKOXSA-N
MW450.54 g/mol
LogP0.80
Rot. Bonds6

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol (PubChem CID 46888405) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
PubChem CID46888405
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
SMILESCS(=O)(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H22N4O5S2/c1-30(27,28)13-4-2-11(3-5-13)8-29-19-15-18(20-9-21-19)23(10-22-15)14-6-12(7-24)16(25)17(14)26/h2-5,9-10,12,14,16-17,24-26H,6-8H2,1H3/t12-,14-,16-,17+/m1/s1
InChIKeyGDHTVTHUCPOZER-WNOSKKOXSA-N
XLogP0.80
TPSA138.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol (CID 46888405) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol is CS(=O)(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
The InChIKey is GDHTVTHUCPOZER-WNOSKKOXSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-30(27,28)13-4-2-11(3-5-13)8-29-19-15-18(20-9-21-19)23(10-22-15)14-6-12(7-24)16(25)17(14)26/h2-5,9-10,12,14,16-17,24-26H,6-8H2,1H3/t12-,14-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol has a molecular weight of 450.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 46888405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).