3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide

C10H13N5O2S — CID 114402033

IUPAC3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc3ncncc3[nH]2)C1
InChIInChI=1S/C10H13N5O2S/c16-18(17)2-1-12-7(5-18)3-9-14-8-4-11-6-13-10(8)15-9/h4,6-7,12H,1-3,5H2,(H,11,13,14,15)
InChIKeyVNSULDUACOJHQK-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.72
Rot. Bonds2

About 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide

3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 114402033) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide
PubChem CID114402033
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc3ncncc3[nH]2)C1
InChIInChI=1S/C10H13N5O2S/c16-18(17)2-1-12-7(5-18)3-9-14-8-4-11-6-13-10(8)15-9/h4,6-7,12H,1-3,5H2,(H,11,13,14,15)
InChIKeyVNSULDUACOJHQK-UHFFFAOYSA-N
XLogP-0.72
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide (CID 114402033) is 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nc3ncncc3[nH]2)C1.
What is the InChIKey of 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is VNSULDUACOJHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c16-18(17)2-1-12-7(5-18)3-9-14-8-4-11-6-13-10(8)15-9/h4,6-7,12H,1-3,5H2,(H,11,13,14,15).
What are the key properties of 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide?
3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 267.31 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7H-purin-8-ylmethyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 114402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).