2-amino-9-pentyl-3H-purine-6-thione

C10H15N5S — CID 3003779

IUPAC2-amino-9-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C10H15N5S/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)
InChIKeyGKBUGVWFLBNNPA-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.26
Rot. Bonds4

About 2-amino-9-pentyl-3H-purine-6-thione

2-amino-9-pentyl-3H-purine-6-thione (PubChem CID 3003779) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-amino-9-pentyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-pentyl-3H-purine-6-thione
PubChem CID3003779
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name2-amino-9-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C10H15N5S/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)
InChIKeyGKBUGVWFLBNNPA-UHFFFAOYSA-N
XLogP2.26
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-Ethyl-6-mercaptopurine
CID 3032484
6-Mercapto-9-methylpurine
CID 3034000
Mls002667820
CID 4592159
9-Cyclopentyl-6-mercaptopurine
CID 3034494
9-(n-Butyl)-6-mercaptopurine
CID 3034171
7-Methyl-6-mercaptopurine
CID 3034139
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile
CID 660814
Mls000737022
CID 3720751
2-amino-9-cyclopentyl-3H-purine-6-thione
CID 3909334

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-pentyl-3H-purine-6-thione?
The IUPAC name of 2-amino-9-pentyl-3H-purine-6-thione (CID 3003779) is 2-amino-9-pentyl-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-pentyl-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-pentyl-3H-purine-6-thione is CCCCCn1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-pentyl-3H-purine-6-thione?
The InChIKey is GKBUGVWFLBNNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16).
What are the key properties of 2-amino-9-pentyl-3H-purine-6-thione?
2-amino-9-pentyl-3H-purine-6-thione has a molecular weight of 237.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-pentyl-3H-purine-6-thione is sourced from PubChem (CID 3003779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).