2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one

C8H13N5O3 — CID 57311738

IUPAC2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one
SMILESNC1(COCCO)NC(=O)c2[nH]cnc2N1
InChIInChI=1S/C8H13N5O3/c9-8(3-16-2-1-14)12-6-5(7(15)13-8)10-4-11-6/h4,12,14H,1-3,9H2,(H,10,11)(H,13,15)
InChIKeyXMZAEQJEZNKHRI-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.81
Rot. Bonds4

About 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one

2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one (PubChem CID 57311738) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one
PubChem CID57311738
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one
SMILESNC1(COCCO)NC(=O)c2[nH]cnc2N1
InChIInChI=1S/C8H13N5O3/c9-8(3-16-2-1-14)12-6-5(7(15)13-8)10-4-11-6/h4,12,14H,1-3,9H2,(H,10,11)(H,13,15)
InChIKeyXMZAEQJEZNKHRI-UHFFFAOYSA-N
XLogP-1.81
TPSA125.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one (CID 57311738) is 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one is NC1(COCCO)NC(=O)c2[nH]cnc2N1.
What is the InChIKey of 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one?
The InChIKey is XMZAEQJEZNKHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c9-8(3-16-2-1-14)12-6-5(7(15)13-8)10-4-11-6/h4,12,14H,1-3,9H2,(H,10,11)(H,13,15).
What are the key properties of 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one?
2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one has a molecular weight of 227.22 g/mol, XLogP of -1.81, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-hydroxyethoxymethyl)-3,7-dihydro-1H-purin-6-one is sourced from PubChem (CID 57311738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).