2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione

C8H11N5O2S — CID 3004226

IUPAC2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione
SMILESNc1nc(=S)c2c(ncn2CC(O)CO)[nH]1
InChIInChI=1S/C8H11N5O2S/c9-8-11-6-5(7(16)12-8)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)
InChIKeyXVEXUEUWZLTZCH-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.58
Rot. Bonds3

About 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione

2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione (PubChem CID 3004226) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione
PubChem CID3004226
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione
SMILESNc1nc(=S)c2c(ncn2CC(O)CO)[nH]1
InChIInChI=1S/C8H11N5O2S/c9-8-11-6-5(7(16)12-8)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)
InChIKeyXVEXUEUWZLTZCH-UHFFFAOYSA-N
XLogP-0.58
TPSA112.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Thioguanosine
CID 2724387
2'-Deoxy-6-thioguanosine
CID 3000603
2-Amino-6-mercaptopurine riboside
CID 3938248
alpha-TGdR
CID 3032861
3-(6-mercapto-9H-purin-9-yl)propanoic acid
CID 3246295
2-Amino-9-(2-deoxy-alpha-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purine-6-thione
CID 3005835
2-[(2-Amino-6-sulfanyl-purin-9-yl)methoxy]propane-1,3-diol
CID 3010097
2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14840409
6-Thioguanosine hydrate
CID 6419960
9H-Purine-6-thiol, 9-(1,3-dihydroxy-2-propyl)-, hydrochloride
CID 3054007
Guanosine, 3'-deoxy-6-thio-
CID 3613382
2-amino-9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;hydrate
CID 6604475

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The IUPAC name of 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione (CID 3004226) is 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione.
What is the SMILES notation for 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The canonical SMILES for 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione is Nc1nc(=S)c2c(ncn2CC(O)CO)[nH]1.
What is the InChIKey of 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione?
The InChIKey is XVEXUEUWZLTZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c9-8-11-6-5(7(16)12-8)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16).
What are the key properties of 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione?
2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione has a molecular weight of 241.28 g/mol, XLogP of -0.58, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2,3-dihydroxypropyl)-3H-purine-6-thione is sourced from PubChem (CID 3004226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).