2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid

C8H8N4O4S — CID 114401858

IUPAC2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C8H8N4O4S/c13-4(14)2-17-1-3-9-5-6(10-3)11-8(16)12-7(5)15/h1-2H2,(H,13,14)(H3,9,10,11,12,15,16)
InChIKeyNTGIBCCTQJPACI-UHFFFAOYSA-N
MW256.24 g/mol
LogP-0.74
Rot. Bonds4

About 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid

2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid (PubChem CID 114401858) has the molecular formula C8H8N4O4S and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
PubChem CID114401858
Molecular FormulaC8H8N4O4S
Molecular Weight256.24 g/mol
Exact Mass256.03
IUPAC Name2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C8H8N4O4S/c13-4(14)2-17-1-3-9-5-6(10-3)11-8(16)12-7(5)15/h1-2H2,(H,13,14)(H3,9,10,11,12,15,16)
InChIKeyNTGIBCCTQJPACI-UHFFFAOYSA-N
XLogP-0.74
TPSA131.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
CID 114401863
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
2,4,6-trioxo-1,5-dihydropteridine-7-carboxylic acid
CID 23422188
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
8-(3-amino-2-methoxypropyl)-3,7-dihydropurine-2,6-dione
CID 103154029
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione
CID 67651496

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid (CID 114401858) is 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid?
The InChIKey is NTGIBCCTQJPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4S/c13-4(14)2-17-1-3-9-5-6(10-3)11-8(16)12-7(5)15/h1-2H2,(H,13,14)(H3,9,10,11,12,15,16).
What are the key properties of 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid?
2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid has a molecular weight of 256.24 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 114401858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).