3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione

C16H23N7O3S2 — CID 55401996

IUPAC3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NCCOC)s1)n2C
InChIInChI=1S/C16H23N7O3S2/c1-4-5-7-23-12-11(13(24)19-15(23)25)22(2)10(18-12)9-27-16-21-20-14(28-16)17-6-8-26-3/h4-9H2,1-3H3,(H,17,20)(H,19,24,25)
InChIKeyBYUXJRLQDBKPJC-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.43
Rot. Bonds10

About 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione

3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione (PubChem CID 55401996) has the molecular formula C16H23N7O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
PubChem CID55401996
Molecular FormulaC16H23N7O3S2
Molecular Weight425.54 g/mol
Exact Mass425.13
IUPAC Name3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NCCOC)s1)n2C
InChIInChI=1S/C16H23N7O3S2/c1-4-5-7-23-12-11(13(24)19-15(23)25)22(2)10(18-12)9-27-16-21-20-14(28-16)17-6-8-26-3/h4-9H2,1-3H3,(H,17,20)(H,19,24,25)
InChIKeyBYUXJRLQDBKPJC-UHFFFAOYSA-N
XLogP1.43
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55393946
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione (CID 55401996) is 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NCCOC)s1)n2C.
What is the InChIKey of 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The InChIKey is BYUXJRLQDBKPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3S2/c1-4-5-7-23-12-11(13(24)19-15(23)25)22(2)10(18-12)9-27-16-21-20-14(28-16)17-6-8-26-3/h4-9H2,1-3H3,(H,17,20)(H,19,24,25).
What are the key properties of 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione has a molecular weight of 425.54 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55401996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).