2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one

C10H10N6OS — CID 15742001

IUPAC2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one
SMILESNc1nc2c([nH]1)c(=O)nc(N)n2Cc1cccs1
InChIInChI=1S/C10H10N6OS/c11-9-13-6-7(14-9)16(10(12)15-8(6)17)4-5-2-1-3-18-5/h1-3H,4H2,(H3,11,13,14)(H2,12,15,17)
InChIKeyPFTMSOFPLJKXJI-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.39
Rot. Bonds2

About 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one

2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one (PubChem CID 15742001) has the molecular formula C10H10N6OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one
PubChem CID15742001
Molecular FormulaC10H10N6OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one
SMILESNc1nc2c([nH]1)c(=O)nc(N)n2Cc1cccs1
InChIInChI=1S/C10H10N6OS/c11-9-13-6-7(14-9)16(10(12)15-8(6)17)4-5-2-1-3-18-5/h1-3H,4H2,(H3,11,13,14)(H2,12,15,17)
InChIKeyPFTMSOFPLJKXJI-UHFFFAOYSA-N
XLogP0.39
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one?
The IUPAC name of 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one (CID 15742001) is 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one.
What is the SMILES notation for 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one?
The canonical SMILES for 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one is Nc1nc2c([nH]1)c(=O)nc(N)n2Cc1cccs1.
What is the InChIKey of 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one?
The InChIKey is PFTMSOFPLJKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6OS/c11-9-13-6-7(14-9)16(10(12)15-8(6)17)4-5-2-1-3-18-5/h1-3H,4H2,(H3,11,13,14)(H2,12,15,17).
What are the key properties of 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one?
2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one has a molecular weight of 262.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-3-(thiophen-2-ylmethyl)-7H-purin-6-one is sourced from PubChem (CID 15742001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).