(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide

C17H23N7O4 — CID 71576476

About (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide (PubChem CID 71576476) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
• PubChem CID: 71576476
• Molecular Formula: C17H23N7O4
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.18
• IUPAC Name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
• SMILES: C#CC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C17H23N7O4/c1-4-5-9(18)16(27)22-11-10(6-25)28-17(13(11)26)24-8-21-12-14(23(2)3)19-7-20-15(12)24/h1,7-11,13,17,25-26H,5-6,18H2,2-3H3,(H,22,27)/t9-,10+,11+,13+,17+/m0/s1
• InChIKey: SHZIFOPFXPMNMI-ZOKLZRJQSA-N
• XLogP: -2.02
• TPSA: 151.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide?

The IUPAC name of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide (CID 71576476) is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide?

The canonical SMILES for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide is C#CC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO.

What is the InChIKey of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide?

The InChIKey is SHZIFOPFXPMNMI-ZOKLZRJQSA-N. The full InChI is InChI=1S/C17H23N7O4/c1-4-5-9(18)16(27)22-11-10(6-25)28-17(13(11)26)24-8-21-12-14(23(2)3)19-7-20-15(12)24/h1,7-11,13,17,25-26H,5-6,18H2,2-3H3,(H,22,27)/t9-,10+,11+,13+,17+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide?

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide has a molecular weight of 389.42 g/mol, XLogP of -2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide is sourced from PubChem (CID 71576476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).