6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine

C34H55N15O15P2 — CID 158852139

IUPAC6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine
SMILESCCOCCOc1cc(N)ncn1.CCOCCn1cnc(N)cc1=O.Nc1cc(=O)[nH]cn1.Nc1cc(=O)n(CCOCP(=O)(O)O)cn1.Nc1cc(OCCOCP(=O)(O)O)ncn1
InChIInChI=1S/2C8H13N3O2.2C7H12N3O5P.C4H5N3O/c1-2-12-3-4-13-8-5-7(9)10-6-11-8;1-2-13-4-3-11-6-10-7(9)5-8(11)12;8-6-3-7(10-4-9-6)15-2-1-14-5-16(11,12)13;8-6-3-7(11)10(4-9-6)1-2-15-5-16(12,13)14;5-3-1-4(8)7-2-6-3/h5-6H,2-4H2,1H3,(H2,9,10,11);5-6H,2-4,9H2,1H3;3-4H,1-2,5H2,(H2,8,9,10)(H2,11,12,13);3-4H,1-2,5,8H2,(H2,12,13,14);1-2H,(H3,5,6,7,8)
InChIKeyIZPBARRKHHTOFZ-UHFFFAOYSA-N
MW975.85 g/mol
LogP-1.75
Rot. Bonds20

About 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine

6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine (PubChem CID 158852139) has the molecular formula C34H55N15O15P2 and a molecular weight of 975.85 g/mol. Its IUPAC name is 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine
PubChem CID158852139
Molecular FormulaC34H55N15O15P2
Molecular Weight975.85 g/mol
Exact Mass975.35
IUPAC Name6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine
SMILESCCOCCOc1cc(N)ncn1.CCOCCn1cnc(N)cc1=O.Nc1cc(=O)[nH]cn1.Nc1cc(=O)n(CCOCP(=O)(O)O)cn1.Nc1cc(OCCOCP(=O)(O)O)ncn1
InChIInChI=1S/2C8H13N3O2.2C7H12N3O5P.C4H5N3O/c1-2-12-3-4-13-8-5-7(9)10-6-11-8;1-2-13-4-3-11-6-10-7(9)5-8(11)12;8-6-3-7(10-4-9-6)15-2-1-14-5-16(11,12)13;8-6-3-7(11)10(4-9-6)1-2-15-5-16(12,13)14;5-3-1-4(8)7-2-6-3/h5-6H,2-4H2,1H3,(H2,9,10,11);5-6H,2-4,9H2,1H3;3-4H,1-2,5H2,(H2,8,9,10)(H2,11,12,13);3-4H,1-2,5,8H2,(H2,12,13,14);1-2H,(H3,5,6,7,8)
InChIKeyIZPBARRKHHTOFZ-UHFFFAOYSA-N
XLogP-1.75
TPSA467.63 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.85
LogP ≤ 5-1.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine?
The IUPAC name of 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine (CID 158852139) is 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine.
What is the SMILES notation for 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine?
The canonical SMILES for 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine is CCOCCOc1cc(N)ncn1.CCOCCn1cnc(N)cc1=O.Nc1cc(=O)[nH]cn1.Nc1cc(=O)n(CCOCP(=O)(O)O)cn1.Nc1cc(OCCOCP(=O)(O)O)ncn1.
What is the InChIKey of 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine?
The InChIKey is IZPBARRKHHTOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N3O2.2C7H12N3O5P.C4H5N3O/c1-2-12-3-4-13-8-5-7(9)10-6-11-8;1-2-13-4-3-11-6-10-7(9)5-8(11)12;8-6-3-7(10-4-9-6)15-2-1-14-5-16(11,12)13;8-6-3-7(11)10(4-9-6)1-2-15-5-16(12,13)14;5-3-1-4(8)7-2-6-3/h5-6H,2-4H2,1H3,(H2,9,10,11);5-6H,2-4,9H2,1H3;3-4H,1-2,5H2,(H2,8,9,10)(H2,11,12,13);3-4H,1-2,5,8H2,(H2,12,13,14);1-2H,(H3,5,6,7,8).
What are the key properties of 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine?
6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine has a molecular weight of 975.85 g/mol, XLogP of -1.75, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-ethoxyethyl)pyrimidin-4-one;2-(4-amino-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-1H-pyrimidin-6-one;2-(6-aminopyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)pyrimidin-4-amine is sourced from PubChem (CID 158852139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).