2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid

C7H9N5O2S — CID 87275096

IUPAC2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid
SMILESNc1nc(=S)c2c([nH]1)N(CC(=O)O)CN2
InChIInChI=1S/C7H9N5O2S/c8-7-10-5-4(6(15)11-7)9-2-12(5)1-3(13)14/h9H,1-2H2,(H,13,14)(H3,8,10,11,15)
InChIKeyDJEZUBXIXRCVAV-UHFFFAOYSA-N
MW227.25 g/mol
LogP-0.00
Rot. Bonds2

About 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid

2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid (PubChem CID 87275096) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid
PubChem CID87275096
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Name2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid
SMILESNc1nc(=S)c2c([nH]1)N(CC(=O)O)CN2
InChIInChI=1S/C7H9N5O2S/c8-7-10-5-4(6(15)11-7)9-2-12(5)1-3(13)14/h9H,1-2H2,(H,13,14)(H3,8,10,11,15)
InChIKeyDJEZUBXIXRCVAV-UHFFFAOYSA-N
XLogP-0.00
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid?
The IUPAC name of 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid (CID 87275096) is 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid.
What is the SMILES notation for 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid?
The canonical SMILES for 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid is Nc1nc(=S)c2c([nH]1)N(CC(=O)O)CN2.
What is the InChIKey of 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid?
The InChIKey is DJEZUBXIXRCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S/c8-7-10-5-4(6(15)11-7)9-2-12(5)1-3(13)14/h9H,1-2H2,(H,13,14)(H3,8,10,11,15).
What are the key properties of 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid?
2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid has a molecular weight of 227.25 g/mol, XLogP of -0.00, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-sulfanylidene-7,8-dihydro-3H-purin-9-yl)acetic acid is sourced from PubChem (CID 87275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).