[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium

C13H19N5O6P2+2 — CID 146033931

About [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium

[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium (PubChem CID 146033931) has the molecular formula C13H19N5O6P2+2 and a molecular weight of 403.27 g/mol. Its IUPAC name is [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium
• PubChem CID: 146033931
• Molecular Formula: C13H19N5O6P2+2
• Molecular Weight: 403.27 g/mol
• Exact Mass: 403.08
• IUPAC Name: [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium
• SMILES: CC1C(O[P+](C)=O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](C)=O
• InChI: InChI=1S/C13H18N5O6P2/c1-6-7(4-22-25(2)20)23-12(9(6)24-26(3)21)18-5-15-8-10(18)16-13(14)17-11(8)19/h5-7,9,12H,4H2,1-3H3,(H2-,14,16,17,19)/q+1/p+1/t6?,7-,9?,12-/m1/s1
• InChIKey: WPZJRVMRRAMKCE-LMKCAHEZSA-O
• XLogP: 1.38
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.27
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium?

The IUPAC name of [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium (CID 146033931) is [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium.

What is the SMILES notation for [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium?

The canonical SMILES for [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium is CC1C(O[P+](C)=O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P+](C)=O.

What is the InChIKey of [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium?

The InChIKey is WPZJRVMRRAMKCE-LMKCAHEZSA-O. The full InChI is InChI=1S/C13H18N5O6P2/c1-6-7(4-22-25(2)20)23-12(9(6)24-26(3)21)18-5-15-8-10(18)16-13(14)17-11(8)19/h5-7,9,12H,4H2,1-3H3,(H2-,14,16,17,19)/q+1/p+1/t6?,7-,9?,12-/m1/s1.

What are the key properties of [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium?

[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium has a molecular weight of 403.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-methyl-5-[[methyl(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 146033931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).