1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate

C10H13N5O2S — CID 3011679

IUPAC1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C10H13N5O2S/c1-5(17-6(2)16)3-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-5H,3H2,1-2H3,(H3,11,13,14,18)
InChIKeyWLWWDGNKSSUPET-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.02
Rot. Bonds3

About 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate

1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate (PubChem CID 3011679) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate
PubChem CID3011679
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C10H13N5O2S/c1-5(17-6(2)16)3-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-5H,3H2,1-2H3,(H3,11,13,14,18)
InChIKeyWLWWDGNKSSUPET-UHFFFAOYSA-N
XLogP1.02
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate?
The IUPAC name of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate (CID 3011679) is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate?
The canonical SMILES for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate is CC(=O)OC(C)Cn1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate?
The InChIKey is WLWWDGNKSSUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-5(17-6(2)16)3-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-5H,3H2,1-2H3,(H3,11,13,14,18).
What are the key properties of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate?
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate has a molecular weight of 267.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yl acetate is sourced from PubChem (CID 3011679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).