[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate

C18H28N6O4 — CID 123213746

About [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate (PubChem CID 123213746) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
• PubChem CID: 123213746
• Molecular Formula: C18H28N6O4
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.22
• IUPAC Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
• SMILES: CNC(CC(C)C)C(=O)OCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O
• InChI: InChI=1S/C18H28N6O4/c1-8(2)4-10(20-3)18(27)28-6-11-15(25)16(26)13(24-11)9-5-21-14-12(9)22-7-23-17(14)19/h5,7-8,10-11,13,15-16,20-21,24-26H,4,6H2,1-3H3,(H2,19,22,23)
• InChIKey: SCOJFSHEXBQYSG-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 158.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate?

The IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate (CID 123213746) is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate.

What is the SMILES notation for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate?

The canonical SMILES for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate is CNC(CC(C)C)C(=O)OCC1NC(c2c[nH]c3c(N)ncnc23)C(O)C1O.

What is the InChIKey of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate?

The InChIKey is SCOJFSHEXBQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-8(2)4-10(20-3)18(27)28-6-11-15(25)16(26)13(24-11)9-5-21-14-12(9)22-7-23-17(14)19/h5,7-8,10-11,13,15-16,20-21,24-26H,4,6H2,1-3H3,(H2,19,22,23).

What are the key properties of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate?

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate has a molecular weight of 392.46 g/mol, XLogP of -0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 123213746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).