2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one

C11H15N5O3S — CID 135492415

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
SMILESC=CCn1c(=S)n(COCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H15N5O3S/c1-2-3-15-7-8(13-10(12)14-9(7)18)16(11(15)20)6-19-5-4-17/h2,17H,1,3-6H2,(H3,12,13,14,18)
InChIKeyVXJXGFJVRLZUAS-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.01
Rot. Bonds6

About 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one (PubChem CID 135492415) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
PubChem CID135492415
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
SMILESC=CCn1c(=S)n(COCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H15N5O3S/c1-2-3-15-7-8(13-10(12)14-9(7)18)16(11(15)20)6-19-5-4-17/h2,17H,1,3-6H2,(H3,12,13,14,18)
InChIKeyVXJXGFJVRLZUAS-UHFFFAOYSA-N
XLogP-0.01
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-9-(2-hydroxyethoxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135449072
7-Methyl-9-(2-hydroxyethoxymethyl)guanine
CID 135754931
2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one
CID 135761770
2-Amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-8-sulfanylidene-1,7-dihydropurin-6-one
CID 136426046

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one (CID 135492415) is 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one is C=CCn1c(=S)n(COCCO)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
The InChIKey is VXJXGFJVRLZUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-2-3-15-7-8(13-10(12)14-9(7)18)16(11(15)20)6-19-5-4-17/h2,17H,1,3-6H2,(H3,12,13,14,18).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one has a molecular weight of 297.34 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one is sourced from PubChem (CID 135492415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).