methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate

C10H12N4O4S — CID 5111684

IUPACmethyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2[nH]c(=O)n(C)c(=O)c2[nH]1
InChIInChI=1S/C10H12N4O4S/c1-4(8(16)18-3)19-9-11-5-6(12-9)13-10(17)14(2)7(5)15/h4H,1-3H3,(H,11,12)(H,13,17)
InChIKeyRQPVGFCCSNJBMF-UHFFFAOYSA-N
MW284.30 g/mol
LogP-0.40
Rot. Bonds3

About methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate

methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate (PubChem CID 5111684) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate
PubChem CID5111684
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Namemethyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2[nH]c(=O)n(C)c(=O)c2[nH]1
InChIInChI=1S/C10H12N4O4S/c1-4(8(16)18-3)19-9-11-5-6(12-9)13-10(17)14(2)7(5)15/h4H,1-3H3,(H,11,12)(H,13,17)
InChIKeyRQPVGFCCSNJBMF-UHFFFAOYSA-N
XLogP-0.40
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate (CID 5111684) is methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nc2[nH]c(=O)n(C)c(=O)c2[nH]1.
What is the InChIKey of methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate?
The InChIKey is RQPVGFCCSNJBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-4(8(16)18-3)19-9-11-5-6(12-9)13-10(17)14(2)7(5)15/h4H,1-3H3,(H,11,12)(H,13,17).
What are the key properties of methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate?
methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate has a molecular weight of 284.30 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]propanoate is sourced from PubChem (CID 5111684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).