3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C28H34N8O4 — CID 137028587

About 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 137028587) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 137028587
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: O=c1[nH]cnc2c(CNC(CO)CCn3cnc4c(CNC(CO)CCc5ccccc5)c[nH]c4c3=O)c[nH]c12
• InChI: InChI=1S/C28H34N8O4/c37-14-21(7-6-18-4-2-1-3-5-18)29-11-20-13-32-26-24(20)35-17-36(28(26)40)9-8-22(15-38)30-10-19-12-31-25-23(19)33-16-34-27(25)39/h1-5,12-13,16-17,21-22,29-32,37-38H,6-11,14-15H2,(H,33,34,39)
• InChIKey: JNJAPLYUZVCSJE-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 176.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 137028587) is 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNC(CO)CCn3cnc4c(CNC(CO)CCc5ccccc5)c[nH]c4c3=O)c[nH]c12.

What is the InChIKey of 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is JNJAPLYUZVCSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c37-14-21(7-6-18-4-2-1-3-5-18)29-11-20-13-32-26-24(20)35-17-36(28(26)40)9-8-22(15-38)30-10-19-12-31-25-23(19)33-16-34-27(25)39/h1-5,12-13,16-17,21-22,29-32,37-38H,6-11,14-15H2,(H,33,34,39).

What are the key properties of 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 546.63 g/mol, XLogP of 0.91, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]-7-[[(1-hydroxy-4-phenylbutan-2-yl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).