(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione

C15H12N4O5S — CID 40618217

IUPAC(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione
SMILESO=C1NC(=O)[C@@H]2NC(=O)N(S(=O)(=O)c3cccc4ccccc34)[C@H]2N1
InChIInChI=1S/C15H12N4O5S/c20-13-11-12(17-14(21)18-13)19(15(22)16-11)25(23,24)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,16,22)(H2,17,18,20,21)/t11-,12-/m1/s1
InChIKeyAFOOKWOVMKSLSA-VXGBXAGGSA-N
MW360.35 g/mol
LogP0.09
Rot. Bonds2

About (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione

(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione (PubChem CID 40618217) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione.

Molecular Properties

Compound Name(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione
PubChem CID40618217
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione
SMILESO=C1NC(=O)[C@@H]2NC(=O)N(S(=O)(=O)c3cccc4ccccc34)[C@H]2N1
InChIInChI=1S/C15H12N4O5S/c20-13-11-12(17-14(21)18-13)19(15(22)16-11)25(23,24)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,16,22)(H2,17,18,20,21)/t11-,12-/m1/s1
InChIKeyAFOOKWOVMKSLSA-VXGBXAGGSA-N
XLogP0.09
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione?
The IUPAC name of (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione (CID 40618217) is (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione.
What is the SMILES notation for (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione?
The canonical SMILES for (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione is O=C1NC(=O)[C@@H]2NC(=O)N(S(=O)(=O)c3cccc4ccccc34)[C@H]2N1.
What is the InChIKey of (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione?
The InChIKey is AFOOKWOVMKSLSA-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H12N4O5S/c20-13-11-12(17-14(21)18-13)19(15(22)16-11)25(23,24)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,16,22)(H2,17,18,20,21)/t11-,12-/m1/s1.
What are the key properties of (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione?
(4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione has a molecular weight of 360.35 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-9-naphthalen-1-ylsulfonyl-3,4,5,7-tetrahydropurine-2,6,8-trione is sourced from PubChem (CID 40618217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).