2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one

C11H15N5O2S2 — CID 136707557

IUPAC2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one
SMILESCCC1OC2Nc3nc(N)[nH]c(=O)c3NC2C(S)=C1S
InChIInChI=1S/C11H15N5O2S2/c1-2-3-6(19)7(20)4-10(18-3)14-8-5(13-4)9(17)16-11(12)15-8/h3-4,10,13,19-20H,2H2,1H3,(H4,12,14,15,16,17)
InChIKeyBGWXTTJWHHJUIP-UHFFFAOYSA-N
MW313.41 g/mol
LogP0.76
Rot. Bonds1

About 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one

2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one (PubChem CID 136707557) has the molecular formula C11H15N5O2S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one.

Molecular Properties

Compound Name2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one
PubChem CID136707557
Molecular FormulaC11H15N5O2S2
Molecular Weight313.41 g/mol
Exact Mass313.07
IUPAC Name2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one
SMILESCCC1OC2Nc3nc(N)[nH]c(=O)c3NC2C(S)=C1S
InChIInChI=1S/C11H15N5O2S2/c1-2-3-6(19)7(20)4-10(18-3)14-8-5(13-4)9(17)16-11(12)15-8/h3-4,10,13,19-20H,2H2,1H3,(H4,12,14,15,16,17)
InChIKeyBGWXTTJWHHJUIP-UHFFFAOYSA-N
XLogP0.76
TPSA105.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.41
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one?
The IUPAC name of 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one (CID 136707557) is 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one.
What is the SMILES notation for 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one?
The canonical SMILES for 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one is CCC1OC2Nc3nc(N)[nH]c(=O)c3NC2C(S)=C1S.
What is the InChIKey of 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one?
The InChIKey is BGWXTTJWHHJUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S2/c1-2-3-6(19)7(20)4-10(18-3)14-8-5(13-4)9(17)16-11(12)15-8/h3-4,10,13,19-20H,2H2,1H3,(H4,12,14,15,16,17).
What are the key properties of 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one?
2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one has a molecular weight of 313.41 g/mol, XLogP of 0.76, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one is sourced from PubChem (CID 136707557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).