2-amino-9-(1-aminoethyl)-3H-purine-6-thione

C7H10N6S — CID 155082896

IUPAC2-amino-9-(1-aminoethyl)-3H-purine-6-thione
SMILESCC(N)n1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14)
InChIKeyWCSCZAHVVCNRKJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.55
Rot. Bonds1

About 2-amino-9-(1-aminoethyl)-3H-purine-6-thione

2-amino-9-(1-aminoethyl)-3H-purine-6-thione (PubChem CID 155082896) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-amino-9-(1-aminoethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-(1-aminoethyl)-3H-purine-6-thione
PubChem CID155082896
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name2-amino-9-(1-aminoethyl)-3H-purine-6-thione
SMILESCC(N)n1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14)
InChIKeyWCSCZAHVVCNRKJ-UHFFFAOYSA-N
XLogP0.55
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765100
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 91199130
9-(1-aminoethyl)purine-2,6-diamine
CID 166965678
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione
CID 87835429
9-[(4aR,6R,7aS)-2-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purine-6-thione
CID 166881167
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
2-amino-9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 57249314

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The IUPAC name of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione (CID 155082896) is 2-amino-9-(1-aminoethyl)-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione is CC(N)n1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
The InChIKey is WCSCZAHVVCNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-3(8)13-2-10-4-5(13)11-7(9)12-6(4)14/h2-3H,8H2,1H3,(H3,9,11,12,14).
What are the key properties of 2-amino-9-(1-aminoethyl)-3H-purine-6-thione?
2-amino-9-(1-aminoethyl)-3H-purine-6-thione has a molecular weight of 210.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1-aminoethyl)-3H-purine-6-thione is sourced from PubChem (CID 155082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).