N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide

C20H26N6O7 — CID 102339231

About N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide (PubChem CID 102339231) has the molecular formula C20H26N6O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
• PubChem CID: 102339231
• Molecular Formula: C20H26N6O7
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
• SMILES: C#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)C(C)C)nc(NC(=O)COC)nc21
• InChI: InChI=1S/C20H26N6O7/c1-5-6-32-15-14(29)11(7-27)33-19(15)26-9-21-13-16(23-18(30)10(2)3)24-20(25-17(13)26)22-12(28)8-31-4/h1,9-11,14-15,19,27,29H,6-8H2,2-4H3,(H2,22,23,24,25,28,30)/t11-,14-,15-,19-/m1/s1
• InChIKey: UPZRXYUEDMAILP-FXRKXCAFSA-N
• XLogP: -0.73
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide (CID 102339231) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide is C#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)C(C)C)nc(NC(=O)COC)nc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide?

The InChIKey is UPZRXYUEDMAILP-FXRKXCAFSA-N. The full InChI is InChI=1S/C20H26N6O7/c1-5-6-32-15-14(29)11(7-27)33-19(15)26-9-21-13-16(23-18(30)10(2)3)24-20(25-17(13)26)22-12(28)8-31-4/h1,9-11,14-15,19,27,29H,6-8H2,2-4H3,(H2,22,23,24,25,28,30)/t11-,14-,15-,19-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide has a molecular weight of 462.46 g/mol, XLogP of -0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide is sourced from PubChem (CID 102339231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).