2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane

C5H11N6O3PS2 — CID 175097785

IUPAC2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane
SMILESNP(=O)(O)O.Nc1nc(=S)c2[nH]cnc2[nH]1.S
InChIInChI=1S/C5H5N5S.H4NO3P.H2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4;/h1H,(H4,6,7,8,9,10,11);(H4,1,2,3,4);1H2
InChIKeyOILARHLUUWFRID-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.25
Rot. Bonds

About 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane

2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane (PubChem CID 175097785) has the molecular formula C5H11N6O3PS2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane.

Molecular Properties

Compound Name2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane
PubChem CID175097785
Molecular FormulaC5H11N6O3PS2
Molecular Weight298.29 g/mol
Exact Mass298.01
IUPAC Name2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane
SMILESNP(=O)(O)O.Nc1nc(=S)c2[nH]cnc2[nH]1.S
InChIInChI=1S/C5H5N5S.H4NO3P.H2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4;/h1H,(H4,6,7,8,9,10,11);(H4,1,2,3,4);1H2
InChIKeyOILARHLUUWFRID-UHFFFAOYSA-N
XLogP-0.25
TPSA166.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,7-dihydropurine-6-thione
CID 156593677
2-amino-3,7-dihydropurine-6-thione;methanol;oxolane-3,4-diol
CID 156733964
2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-2-thione
CID 87073730
2-amino-3,7-dihydropurine-6-thione;pyridine-3-carboxamide
CID 87370042
2-amino-3,7-dihydropurine-6-thione;1-fluoropyrimidine-2,4-dione
CID 18767596
2-amino-3,7-dihydropurine-6-(35S)thione
CID 76964418
bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione
CID 162128604
[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione
CID 174977825
2-(hydroxyamino)-3,7-dihydropurine-6-thione
CID 3036492
2-(ethylamino)-3,7-dihydropurine-6-thione
CID 4995062
methyl 2-(6-sulfanylidene-3,7-dihydropurin-2-yl)acetate
CID 67767927
2-(propan-2-ylamino)-3,7-dihydropurine-6-thione
CID 134817853

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane?
The IUPAC name of 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane (CID 175097785) is 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane.
What is the SMILES notation for 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane?
The canonical SMILES for 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane is NP(=O)(O)O.Nc1nc(=S)c2[nH]cnc2[nH]1.S.
What is the InChIKey of 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane?
The InChIKey is OILARHLUUWFRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S.H4NO3P.H2S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4;/h1H,(H4,6,7,8,9,10,11);(H4,1,2,3,4);1H2.
What are the key properties of 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane?
2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane has a molecular weight of 298.29 g/mol, XLogP of -0.25, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,7-dihydropurine-6-thione;aminophosphonic acid;sulfane is sourced from PubChem (CID 175097785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).