9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H16N4O5S2 — CID 135446946

IUPAC9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1
InChIInChI=1S/C17H16N4O5S2/c22-5-8-12(23)13(26-17-27-9-3-1-2-4-10(9)28-17)16(25-8)21-7-20-11-14(21)18-6-19-15(11)24/h1-4,6-8,12-13,16-17,22-23H,5H2,(H,18,19,24)/t8-,12-,13-,16-/m1/s1
InChIKeyOQBDXPVAFOFYEB-KWDXPJCYSA-N
MW420.47 g/mol
LogP0.94
Rot. Bonds4

About 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135446946) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135446946
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Name9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1
InChIInChI=1S/C17H16N4O5S2/c22-5-8-12(23)13(26-17-27-9-3-1-2-4-10(9)28-17)16(25-8)21-7-20-11-14(21)18-6-19-15(11)24/h1-4,6-8,12-13,16-17,22-23H,5H2,(H,18,19,24)/t8-,12-,13-,16-/m1/s1
InChIKeyOQBDXPVAFOFYEB-KWDXPJCYSA-N
XLogP0.94
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135446946) is 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is OQBDXPVAFOFYEB-KWDXPJCYSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c22-5-8-12(23)13(26-17-27-9-3-1-2-4-10(9)28-17)16(25-8)21-7-20-11-14(21)18-6-19-15(11)24/h1-4,6-8,12-13,16-17,22-23H,5H2,(H,18,19,24)/t8-,12-,13-,16-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 420.47 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135446946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).