6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)

C104H138N38O6 — CID 158227105

About 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)

6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one) (PubChem CID 158227105) has the molecular formula C104H138N38O6 and a molecular weight of 2016.51 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one).

Molecular Properties

• Compound Name: 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)
• PubChem CID: 158227105
• Molecular Formula: C104H138N38O6
• Molecular Weight: 2016.51 g/mol
• Exact Mass: 2015.17
• IUPAC Name: 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)
• SMILES: CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC)c3)c2n1
• InChI: InChI=1S/4C18H24N6O.2C16H21N7O/c3*1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13;1-3-5-9-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-7-12(4-2)10-13;2*1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h3*6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23);6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H3,19,20,22,23);2*5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
• InChIKey: GDXSGWNQVGEKCU-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 635.50 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.51
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)?

The IUPAC name of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one) (CID 158227105) is 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one).

What is the SMILES notation for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)?

The canonical SMILES for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one) is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC)c3)c2n1.

What is the InChIKey of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)?

The InChIKey is GDXSGWNQVGEKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H24N6O.2C16H21N7O/c3*1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13;1-3-5-9-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-7-12(4-2)10-13;2*1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h3*6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23);6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H3,19,20,22,23);2*5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22).

What are the key properties of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one)?

6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one) has a molecular weight of 2016.51 g/mol, XLogP of 13.43, 40 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one) is sourced from PubChem (CID 158227105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).