3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione

C12H10N8O4S — CID 3103863

IUPAC3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(Sc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)nc21
InChIInChI=1S/C12H10N8O4S/c1-19-5-3(7(21)17-11(19)23)13-9(15-5)25-10-14-4-6(16-10)20(2)12(24)18-8(4)22/h1-2H3,(H,13,15)(H,14,16)(H,17,21,23)(H,18,22,24)
InChIKeyHNZTVEAZXWEJJG-UHFFFAOYSA-N
MW362.33 g/mol
LogP-1.64
Rot. Bonds2

About 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione

3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione (PubChem CID 3103863) has the molecular formula C12H10N8O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
PubChem CID3103863
Molecular FormulaC12H10N8O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(Sc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)nc21
InChIInChI=1S/C12H10N8O4S/c1-19-5-3(7(21)17-11(19)23)13-9(15-5)25-10-14-4-6(16-10)20(2)12(24)18-8(4)22/h1-2H3,(H,13,15)(H,14,16)(H,17,21,23)(H,18,22,24)
InChIKeyHNZTVEAZXWEJJG-UHFFFAOYSA-N
XLogP-1.64
TPSA167.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione (CID 3103863) is 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(Sc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)nc21.
What is the InChIKey of 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione?
The InChIKey is HNZTVEAZXWEJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8O4S/c1-19-5-3(7(21)17-11(19)23)13-9(15-5)25-10-14-4-6(16-10)20(2)12(24)18-8(4)22/h1-2H3,(H,13,15)(H,14,16)(H,17,21,23)(H,18,22,24).
What are the key properties of 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione?
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione has a molecular weight of 362.33 g/mol, XLogP of -1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione is sourced from PubChem (CID 3103863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).