2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one

C12H18N6O4 — CID 135517992

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one
SMILESNc1nc2c(nc(N3CCOCC3)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C12H18N6O4/c13-11-15-9-8(10(20)16-11)14-12(17-1-4-21-5-2-17)18(9)7-22-6-3-19/h19H,1-7H2,(H3,13,15,16,20)
InChIKeyQBEJZAAKYRMCOI-UHFFFAOYSA-N
MW310.31 g/mol
LogP-1.50
Rot. Bonds5

About 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one (PubChem CID 135517992) has the molecular formula C12H18N6O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one
PubChem CID135517992
Molecular FormulaC12H18N6O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one
SMILESNc1nc2c(nc(N3CCOCC3)n2COCCO)c(=O)[nH]1
InChIInChI=1S/C12H18N6O4/c13-11-15-9-8(10(20)16-11)14-12(17-1-4-21-5-2-17)18(9)7-22-6-3-19/h19H,1-7H2,(H3,13,15,16,20)
InChIKeyQBEJZAAKYRMCOI-UHFFFAOYSA-N
XLogP-1.50
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one (CID 135517992) is 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one is Nc1nc2c(nc(N3CCOCC3)n2COCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one?
The InChIKey is QBEJZAAKYRMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O4/c13-11-15-9-8(10(20)16-11)14-12(17-1-4-21-5-2-17)18(9)7-22-6-3-19/h19H,1-7H2,(H3,13,15,16,20).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one has a molecular weight of 310.31 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-8-morpholin-4-yl-1H-purin-6-one is sourced from PubChem (CID 135517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).