(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid

C21H33N7O5 — CID 118208350

About (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid

(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid (PubChem CID 118208350) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
• PubChem CID: 118208350
• Molecular Formula: C21H33N7O5
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.25
• IUPAC Name: (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
• SMILES: CC(C)[C@@](N)(C(=O)O)[C@@H]1[C@H]([C@](N)(C(=O)O)C(C)C)[C@@H](c2c[nH]c3c(N)ncnc23)N[C@H]1CO
• InChI: InChI=1S/C21H33N7O5/c1-8(2)20(23,18(30)31)12-11(6-29)28-14(13(12)21(24,9(3)4)19(32)33)10-5-25-16-15(10)26-7-27-17(16)22/h5,7-9,11-14,25,28-29H,6,23-24H2,1-4H3,(H,30,31)(H,32,33)(H2,22,26,27)/t11-,12-,13-,14+,20-,21-/m0/s1
• InChIKey: SCZBYSMOVVJAFY-WBNCWOCHSA-N
• XLogP: -0.35
• TPSA: 226.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid (CID 118208350) is (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid is CC(C)[C@@](N)(C(=O)O)[C@@H]1[C@H]([C@](N)(C(=O)O)C(C)C)[C@@H](c2c[nH]c3c(N)ncnc23)N[C@H]1CO.

What is the InChIKey of (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid?

The InChIKey is SCZBYSMOVVJAFY-WBNCWOCHSA-N. The full InChI is InChI=1S/C21H33N7O5/c1-8(2)20(23,18(30)31)12-11(6-29)28-14(13(12)21(24,9(3)4)19(32)33)10-5-25-16-15(10)26-7-27-17(16)22/h5,7-9,11-14,25,28-29H,6,23-24H2,1-4H3,(H,30,31)(H,32,33)(H2,22,26,27)/t11-,12-,13-,14+,20-,21-/m0/s1.

What are the key properties of (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid?

(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 463.54 g/mol, XLogP of -0.35, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 118208350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).