[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

C17H25N5O4 — CID 158456799

About [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 158456799) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 158456799
• Molecular Formula: C17H25N5O4
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.19
• IUPAC Name: [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1c1c[nH]c2c(N)ncnc12
• InChI: InChI=1S/C17H25N5O4/c1-7(2)11(18)17(25)26-15-9(3-8(5-23)14(15)24)10-4-20-13-12(10)21-6-22-16(13)19/h4,6-9,11,14-15,20,23-24H,3,5,18H2,1-2H3,(H2,19,21,22)/t8-,9+,11+,14-,15+/m1/s1
• InChIKey: JCHOSSZQFVOFEU-CDFCKNRYSA-N
• XLogP: -0.11
• TPSA: 160.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (CID 158456799) is [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1c1c[nH]c2c(N)ncnc12.

What is the InChIKey of [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is JCHOSSZQFVOFEU-CDFCKNRYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-7(2)11(18)17(25)26-15-9(3-8(5-23)14(15)24)10-4-20-13-12(10)21-6-22-16(13)19/h4,6-9,11,14-15,20,23-24H,3,5,18H2,1-2H3,(H2,19,21,22)/t8-,9+,11+,14-,15+/m1/s1.

What are the key properties of [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?

[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 363.42 g/mol, XLogP of -0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 158456799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).