N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide

C18H30N7O6+ — CID 163587221

About N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide

N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide (PubChem CID 163587221) has the molecular formula C18H30N7O6+ and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
• PubChem CID: 163587221
• Molecular Formula: C18H30N7O6+
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.23
• IUPAC Name: N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
• SMILES: CCCC(NCOCOC)C(=O)NC1[C@@H](O)[C@@H](CO)O[C@H]1[n+]1c[nH]c2c(N)ncnc21
• InChI: InChI=1S/C18H29N7O6/c1-3-4-10(23-8-30-9-29-2)17(28)24-12-14(27)11(5-26)31-18(12)25-7-22-13-15(19)20-6-21-16(13)25/h6-7,10-12,14,18,23,26-27H,3-5,8-9H2,1-2H3,(H3,19,20,21,24,28)/p+1/t10?,11-,12?,14+,18-/m1/s1
• InChIKey: VLBXMVXENQYYLD-YUXJRNHGSA-O
• XLogP: -2.10
• TPSA: 180.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The IUPAC name of N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide (CID 163587221) is N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide.

What is the SMILES notation for N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The canonical SMILES for N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide is CCCC(NCOCOC)C(=O)NC1[C@@H](O)[C@@H](CO)O[C@H]1[n+]1c[nH]c2c(N)ncnc21.

What is the InChIKey of N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

The InChIKey is VLBXMVXENQYYLD-YUXJRNHGSA-O. The full InChI is InChI=1S/C18H29N7O6/c1-3-4-10(23-8-30-9-29-2)17(28)24-12-14(27)11(5-26)31-18(12)25-7-22-13-15(19)20-6-21-16(13)25/h6-7,10-12,14,18,23,26-27H,3-5,8-9H2,1-2H3,(H3,19,20,21,24,28)/p+1/t10?,11-,12?,14+,18-/m1/s1.

What are the key properties of N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide?

N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide has a molecular weight of 440.48 g/mol, XLogP of -2.10, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide is sourced from PubChem (CID 163587221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).