9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one

C8H11N5O3 — CID 135905230

IUPAC9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2COCCO)C(=O)N1
InChIInChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5,14H,1-2,4H2,(H2,9,12,15)
InChIKeySKQHZVDYOPPGIV-UHFFFAOYSA-N
MW225.21 g/mol
LogP-1.87
Rot. Bonds4

About 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one

9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one (PubChem CID 135905230) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one.

Molecular Properties

Compound Name9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
PubChem CID135905230
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
SMILES[H]/N=C1\N=C2C(N=CN2COCCO)C(=O)N1
InChIInChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5,14H,1-2,4H2,(H2,9,12,15)
InChIKeySKQHZVDYOPPGIV-UHFFFAOYSA-N
XLogP-1.87
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one?
The IUPAC name of 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one (CID 135905230) is 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one.
What is the SMILES notation for 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one?
The canonical SMILES for 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one is [H]/N=C1\N=C2C(N=CN2COCCO)C(=O)N1.
What is the InChIKey of 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one?
The InChIKey is SKQHZVDYOPPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5,14H,1-2,4H2,(H2,9,12,15).
What are the key properties of 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one?
9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one has a molecular weight of 225.21 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one is sourced from PubChem (CID 135905230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).