2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid

C7H9N5O3S — CID 157072098

IUPAC2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CS
InChIInChI=1S/C5H5N5O.C2H4O2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;3-2(4)1-5/h1H,(H4,6,7,8,9,10,11);5H,1H2,(H,3,4)
InChIKeyACNYZHMTQHSCGT-UHFFFAOYSA-N
MW243.25 g/mol
LogP-0.77
Rot. Bonds1

About 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid

2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid (PubChem CID 157072098) has the molecular formula C7H9N5O3S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
PubChem CID157072098
Molecular FormulaC7H9N5O3S
Molecular Weight243.25 g/mol
Exact Mass243.04
IUPAC Name2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CS
InChIInChI=1S/C5H5N5O.C2H4O2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;3-2(4)1-5/h1H,(H4,6,7,8,9,10,11);5H,1H2,(H,3,4)
InChIKeyACNYZHMTQHSCGT-UHFFFAOYSA-N
XLogP-0.77
TPSA137.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159387270
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-amino-1,7-dihydropurin-6-one;(1R)-3-(hydroxymethyl)bicyclo[2.1.0]pentane-1,2,5-triol
CID 142099539
2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol
CID 142098441
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
CID 159240828

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid (CID 157072098) is 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid is Nc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CS.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid?
The InChIKey is ACNYZHMTQHSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C2H4O2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;3-2(4)1-5/h1H,(H4,6,7,8,9,10,11);5H,1H2,(H,3,4).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid?
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid has a molecular weight of 243.25 g/mol, XLogP of -0.77, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid is sourced from PubChem (CID 157072098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).