2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one

C10H15N5OS — CID 135415603

IUPAC2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H15N5OS/c1-2-3-4-5-15-7-6(12-10(15)17)8(16)14-9(11)13-7/h2-5H2,1H3,(H,12,17)(H3,11,13,14,16)
InChIKeyRRXCTKPEXYODFF-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.55
Rot. Bonds4

About 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one

2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 135415603) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one
PubChem CID135415603
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H15N5OS/c1-2-3-4-5-15-7-6(12-10(15)17)8(16)14-9(11)13-7/h2-5H2,1H3,(H,12,17)(H3,11,13,14,16)
InChIKeyRRXCTKPEXYODFF-UHFFFAOYSA-N
XLogP1.55
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one (CID 135415603) is 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one is CCCCCn1c(=S)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The InChIKey is RRXCTKPEXYODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-2-3-4-5-15-7-6(12-10(15)17)8(16)14-9(11)13-7/h2-5H2,1H3,(H,12,17)(H3,11,13,14,16).
What are the key properties of 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one?
2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 253.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 135415603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).