3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C13H20N4O3S — CID 19356089

IUPAC3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n[nH]c21
InChIInChI=1S/C13H20N4O3S/c1-8(2)7-17-10-9(12(19)16(3)13(17)20)11(15-14-10)21-6-4-5-18/h8,18H,4-7H2,1-3H3,(H,14,15)
InChIKeyLGVSBMFKYTYNTE-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.55
Rot. Bonds6

About 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 19356089) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID19356089
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n[nH]c21
InChIInChI=1S/C13H20N4O3S/c1-8(2)7-17-10-9(12(19)16(3)13(17)20)11(15-14-10)21-6-4-5-18/h8,18H,4-7H2,1-3H3,(H,14,15)
InChIKeyLGVSBMFKYTYNTE-UHFFFAOYSA-N
XLogP0.55
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
CID 66113162
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2569373
5,6-diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4110339
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
5-(3-hydroxypropylsulfinyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 15491461
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520636

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 19356089) is 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n[nH]c21.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is LGVSBMFKYTYNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)7-17-10-9(12(19)16(3)13(17)20)11(15-14-10)21-6-4-5-18/h8,18H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 312.40 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)-5-methyl-7-(2-methylpropyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 19356089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).