[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate

C20H24FN7S2 — CID 143496291

IUPAC[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate
SMILESC=C(C)CCCCn1c(S/C(C)=N/c2cncc(SF)c2C)nc2c(N)ncnc21
InChIInChI=1S/C20H24FN7S2/c1-12(2)7-5-6-8-28-19-17(18(22)24-11-25-19)27-20(28)29-14(4)26-15-9-23-10-16(30-21)13(15)3/h9-11H,1,5-8H2,2-4H3,(H2,22,24,25)/b26-14+
InChIKeyPMHSBKWDBUFJPM-VULFUBBASA-N
MW445.59 g/mol
LogP5.68
Rot. Bonds8

About [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate

[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate (PubChem CID 143496291) has the molecular formula C20H24FN7S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate.

Molecular Properties

Compound Name[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate
PubChem CID143496291
Molecular FormulaC20H24FN7S2
Molecular Weight445.59 g/mol
Exact Mass445.15
IUPAC Name[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate
SMILESC=C(C)CCCCn1c(S/C(C)=N/c2cncc(SF)c2C)nc2c(N)ncnc21
InChIInChI=1S/C20H24FN7S2/c1-12(2)7-5-6-8-28-19-17(18(22)24-11-25-19)27-20(28)29-14(4)26-15-9-23-10-16(30-21)13(15)3/h9-11H,1,5-8H2,2-4H3,(H2,22,24,25)/b26-14+
InChIKeyPMHSBKWDBUFJPM-VULFUBBASA-N
XLogP5.68
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate with MolForge

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Related Compounds

8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
CID 166912378
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide
CID 122667860
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
CID 69338547
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
6-[6-amino-8-[[6-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-5-yl]sulfanyl]purin-9-yl]hexanamide
CID 67115801
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate?
The IUPAC name of [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate (CID 143496291) is [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate.
What is the SMILES notation for [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate?
The canonical SMILES for [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate is C=C(C)CCCCn1c(S/C(C)=N/c2cncc(SF)c2C)nc2c(N)ncnc21.
What is the InChIKey of [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate?
The InChIKey is PMHSBKWDBUFJPM-VULFUBBASA-N. The full InChI is InChI=1S/C20H24FN7S2/c1-12(2)7-5-6-8-28-19-17(18(22)24-11-25-19)27-20(28)29-14(4)26-15-9-23-10-16(30-21)13(15)3/h9-11H,1,5-8H2,2-4H3,(H2,22,24,25)/b26-14+.
What are the key properties of [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate?
[6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate has a molecular weight of 445.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-(5-methylhex-5-enyl)purin-8-yl] N-(5-fluorosulfanyl-4-methyl-3-pyridinyl)ethanimidothioate is sourced from PubChem (CID 143496291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).