2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one

C10H13N5O3S — CID 136745618

IUPAC2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C3CCCCS3(=O)=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-14-8-6(9(16)15-10)12-7(13-8)5-3-1-2-4-19(5,17)18/h5H,1-4H2,(H4,11,12,13,14,15,16)
InChIKeyLJZQIQPICZYEKA-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.13
Rot. Bonds1

About 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one

2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one (PubChem CID 136745618) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one
PubChem CID136745618
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C3CCCCS3(=O)=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H13N5O3S/c11-10-14-8-6(9(16)15-10)12-7(13-8)5-3-1-2-4-19(5,17)18/h5H,1-4H2,(H4,11,12,13,14,15,16)
InChIKeyLJZQIQPICZYEKA-UHFFFAOYSA-N
XLogP-0.13
TPSA134.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one (CID 136745618) is 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one is Nc1nc2nc(C3CCCCS3(=O)=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one?
The InChIKey is LJZQIQPICZYEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c11-10-14-8-6(9(16)15-10)12-7(13-8)5-3-1-2-4-19(5,17)18/h5H,1-4H2,(H4,11,12,13,14,15,16).
What are the key properties of 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one?
2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one has a molecular weight of 283.31 g/mol, XLogP of -0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136745618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).