4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine

C39H63N15O15P2S5 — CID 159584119

IUPAC4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCCOCCOc1cc(N)nc(SC)n1.CCOCCn1c(C=S)nc(N)cc1=O.CSc1nc(N)cc(=O)[nH]1.CSc1nc(N)cc(=O)n1CCOCP(=O)(O)O.CSc1nc(N)cc(OCCOCP(=O)(O)O)n1
InChIInChI=1S/C9H15N3O2S.C9H13N3O2S.2C8H14N3O5PS.C5H7N3OS/c1-3-13-4-5-14-8-6-7(10)11-9(12-8)15-2;1-2-14-4-3-12-8(6-15)11-7(10)5-9(12)13;1-18-8-10-6(9)4-7(11-8)16-3-2-15-5-17(12,13)14;1-18-8-10-6(9)4-7(12)11(8)2-3-16-5-17(13,14)15;1-10-5-7-3(6)2-4(9)8-5/h6H,3-5H2,1-2H3,(H2,10,11,12);5-6H,2-4,10H2,1H3;4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5,9H2,1H3,(H2,13,14,15);2H,1H3,(H3,6,7,8,9)
InChIKeyMJJWXEMMNXAWSF-UHFFFAOYSA-N
MW1204.31 g/mol
LogP1.49
Rot. Bonds25

About 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine

4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 159584119) has the molecular formula C39H63N15O15P2S5 and a molecular weight of 1204.31 g/mol. Its IUPAC name is 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine
PubChem CID159584119
Molecular FormulaC39H63N15O15P2S5
Molecular Weight1204.31 g/mol
Exact Mass1203.27
IUPAC Name4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCCOCCOc1cc(N)nc(SC)n1.CCOCCn1c(C=S)nc(N)cc1=O.CSc1nc(N)cc(=O)[nH]1.CSc1nc(N)cc(=O)n1CCOCP(=O)(O)O.CSc1nc(N)cc(OCCOCP(=O)(O)O)n1
InChIInChI=1S/C9H15N3O2S.C9H13N3O2S.2C8H14N3O5PS.C5H7N3OS/c1-3-13-4-5-14-8-6-7(10)11-9(12-8)15-2;1-2-14-4-3-12-8(6-15)11-7(10)5-9(12)13;1-18-8-10-6(9)4-7(11-8)16-3-2-15-5-17(12,13)14;1-18-8-10-6(9)4-7(12)11(8)2-3-16-5-17(13,14)15;1-10-5-7-3(6)2-4(9)8-5/h6H,3-5H2,1-2H3,(H2,10,11,12);5-6H,2-4,10H2,1H3;4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5,9H2,1H3,(H2,13,14,15);2H,1H3,(H3,6,7,8,9)
InChIKeyMJJWXEMMNXAWSF-UHFFFAOYSA-N
XLogP1.49
TPSA467.63 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.31
LogP ≤ 51.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine (CID 159584119) is 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine is CCOCCOc1cc(N)nc(SC)n1.CCOCCn1c(C=S)nc(N)cc1=O.CSc1nc(N)cc(=O)[nH]1.CSc1nc(N)cc(=O)n1CCOCP(=O)(O)O.CSc1nc(N)cc(OCCOCP(=O)(O)O)n1.
What is the InChIKey of 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is MJJWXEMMNXAWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S.C9H13N3O2S.2C8H14N3O5PS.C5H7N3OS/c1-3-13-4-5-14-8-6-7(10)11-9(12-8)15-2;1-2-14-4-3-12-8(6-15)11-7(10)5-9(12)13;1-18-8-10-6(9)4-7(11-8)16-3-2-15-5-17(12,13)14;1-18-8-10-6(9)4-7(12)11(8)2-3-16-5-17(13,14)15;1-10-5-7-3(6)2-4(9)8-5/h6H,3-5H2,1-2H3,(H2,10,11,12);5-6H,2-4,10H2,1H3;4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14);4H,2-3,5,9H2,1H3,(H2,13,14,15);2H,1H3,(H3,6,7,8,9).
What are the key properties of 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine?
4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 1204.31 g/mol, XLogP of 1.49, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-ethoxyethyl)-6-oxopyrimidine-2-carbothialdehyde;2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid;4-amino-2-methylsulfanyl-1H-pyrimidin-6-one;2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid;6-(2-ethoxyethoxy)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 159584119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).