2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one

C8H11N5O3S — CID 135449072

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESNc1nc2c([nH]c(=S)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O3S/c9-7-11-5-4(6(15)12-7)10-8(17)13(5)3-16-2-1-14/h14H,1-3H2,(H,10,17)(H3,9,11,12,15)
InChIKeyAYHTVEASJNUNIS-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.67
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 135449072) has the molecular formula C8H11N5O3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one
PubChem CID135449072
Molecular FormulaC8H11N5O3S
Molecular Weight257.27 g/mol
Exact Mass257.06
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESNc1nc2c([nH]c(=S)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C8H11N5O3S/c9-7-11-5-4(6(15)12-7)10-8(17)13(5)3-16-2-1-14/h14H,1-3H2,(H,10,17)(H3,9,11,12,15)
InChIKeyAYHTVEASJNUNIS-UHFFFAOYSA-N
XLogP-0.67
TPSA121.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-Hydroxyacyclovir
CID 135530051
2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
CID 135492415
7-(2-Hydroxyethyl)-8-Mercaptoguanine
CID 135566641
2-amino-9-(2-hydroxyethoxymethyl)-1,7-dimethyl-8H-purin-6-one
CID 20241997
2-Amino-9-(2-hydroxyethoxymethyl)-1,7-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
CID 20242017
2-Amino-9-(2-hydroxyethoxymethyl)-1-methyl-7,8-dihydropurin-6-one
CID 20242040
1-Acetyl-2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydropurin-6-one
CID 21800828
2-amino-9-(2-hydroxyethoxymethyl)-1,7-dimethyl-8H-purin-6-one;hydroiodide
CID 70456598
2-amino-9-(2-hydroxyethoxymethyl)-8-iodo-1,7-dimethyl-8H-purin-6-one
CID 70456599
2-amino-9-(2,3-dihydroxypropoxymethyl)-7,8-dihydro-1H-purin-6-one
CID 135737475
7-Methyl-9-(2-hydroxyethoxymethyl)guanine iodide
CID 135754930
7-Methyl-9-(2-hydroxyethoxymethyl)guanine
CID 135754931

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one (CID 135449072) is 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one is Nc1nc2c([nH]c(=S)n2COCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one?
The InChIKey is AYHTVEASJNUNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3S/c9-7-11-5-4(6(15)12-7)10-8(17)13(5)3-16-2-1-14/h14H,1-3H2,(H,10,17)(H3,9,11,12,15).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 257.27 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 135449072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).