[6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium

C20H30N6O8P+ — CID 123641470

About [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium

[6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium (PubChem CID 123641470) has the molecular formula C20H30N6O8P+ and a molecular weight of 513.47 g/mol. Its IUPAC name is [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium.

Molecular Properties

• Compound Name: [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium
• PubChem CID: 123641470
• Molecular Formula: C20H30N6O8P+
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.19
• IUPAC Name: [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium
• SMILES: COC(=O)C(CC(C)C)N[P+](=O)OCC1OC2(C)C(n3cnc4c(OC)nc(N)nc43)C2(O)C1O
• InChI: InChI=1S/C20H30N6O8P/c1-9(2)6-10(16(28)32-5)25-35(30)33-7-11-13(27)20(29)17(19(20,3)34-11)26-8-22-12-14(26)23-18(21)24-15(12)31-4/h8-11,13,17,27,29H,6-7H2,1-5H3,(H,25,30)(H2,21,23,24)/q+1
• InChIKey: MUIFOJNJLRKABJ-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium?

The IUPAC name of [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium (CID 123641470) is [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium.

What is the SMILES notation for [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium?

The canonical SMILES for [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium is COC(=O)C(CC(C)C)N[P+](=O)OCC1OC2(C)C(n3cnc4c(OC)nc(N)nc43)C2(O)C1O.

What is the InChIKey of [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium?

The InChIKey is MUIFOJNJLRKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O8P/c1-9(2)6-10(16(28)32-5)25-35(30)33-7-11-13(27)20(29)17(19(20,3)34-11)26-8-22-12-14(26)23-18(21)24-15(12)31-4/h8-11,13,17,27,29H,6-7H2,1-5H3,(H,25,30)(H2,21,23,24)/q+1.

What are the key properties of [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium?

[6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium has a molecular weight of 513.47 g/mol, XLogP of 0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-amino-6-methoxypurin-9-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 123641470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).