6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one

C19H30N8O2S2 — CID 161006299

IUPAC6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)Cn1c(=S)[nH]c(=O)c2c1ncn2C.CNc1c(N)n(CC(C)C)c(=S)[nH]c1=O
InChIInChI=1S/C10H14N4OS.C9H16N4OS/c1-6(2)4-14-8-7(13(3)5-11-8)9(15)12-10(14)16;1-5(2)4-13-7(10)6(11-3)8(14)12-9(13)15/h5-6H,4H2,1-3H3,(H,12,15,16);5,11H,4,10H2,1-3H3,(H,12,14,15)
InChIKeyTWNUDNHTCCKNJB-UHFFFAOYSA-N
MW466.64 g/mol
LogP2.63
Rot. Bonds5

About 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one

6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one (PubChem CID 161006299) has the molecular formula C19H30N8O2S2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one
PubChem CID161006299
Molecular FormulaC19H30N8O2S2
Molecular Weight466.64 g/mol
Exact Mass466.19
IUPAC Name6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)Cn1c(=S)[nH]c(=O)c2c1ncn2C.CNc1c(N)n(CC(C)C)c(=S)[nH]c1=O
InChIInChI=1S/C10H14N4OS.C9H16N4OS/c1-6(2)4-14-8-7(13(3)5-11-8)9(15)12-10(14)16;1-5(2)4-13-7(10)6(11-3)8(14)12-9(13)15/h5-6H,4H2,1-3H3,(H,12,15,16);5,11H,4,10H2,1-3H3,(H,12,14,15)
InChIKeyTWNUDNHTCCKNJB-UHFFFAOYSA-N
XLogP2.63
TPSA131.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one
CID 86601050
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
CID 70394706
CID 70394706
3-(ethylaminomethyl)-7-methylpurine-2,6-dione
CID 172774633
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453
6-amino-1-(2-methylpropyl)-5-(pentan-3-ylamino)pyrimidine-2,4-dione
CID 60649265
6-amino-5-[(3-methylcyclopentyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 114547851
6-amino-5-(3,3-dimethylbutan-2-ylamino)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 104828680
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The IUPAC name of 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one (CID 161006299) is 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The canonical SMILES for 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one is CC(C)Cn1c(=S)[nH]c(=O)c2c1ncn2C.CNc1c(N)n(CC(C)C)c(=S)[nH]c1=O.
What is the InChIKey of 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The InChIKey is TWNUDNHTCCKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS.C9H16N4OS/c1-6(2)4-14-8-7(13(3)5-11-8)9(15)12-10(14)16;1-5(2)4-13-7(10)6(11-3)8(14)12-9(13)15/h5-6H,4H2,1-3H3,(H,12,15,16);5,11H,4,10H2,1-3H3,(H,12,14,15).
What are the key properties of 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one has a molecular weight of 466.64 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 161006299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).