[[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C24H34N11O18P3-2 — CID 153411142

About [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 153411142) has the molecular formula C24H34N11O18P3-2 and a molecular weight of 857.52 g/mol. Its IUPAC name is [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 153411142
• Molecular Formula: C24H34N11O18P3-2
• Molecular Weight: 857.52 g/mol
• Exact Mass: 857.13
• IUPAC Name: [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: Cn1c[n+](C2CN(C(CO)CO)CC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C24H36N11O18P3/c1-32-9-35(19-15(32)21(41)31-24(26)29-19)13-3-33(10(4-36)5-37)2-11(50-13)6-48-54(42,43)52-56(46,47)53-55(44,45)49-7-12-16(38)17(39)22(51-12)34-8-27-14-18(34)28-23(25)30-20(14)40/h8-13,16-17,22,36-39H,2-7H2,1H3,(H8-,25,26,28,29,30,31,40,41,42,43,44,45,46,47)/p-2/t11?,12-,13?,16-,17-,22-/m1/s1
• InChIKey: QIYZEXVJLHNHSB-RLJMCVOSSA-L
• XLogP: -6.51
• TPSA: 430.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.52
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 153411142) is [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is Cn1c[n+](C2CN(C(CO)CO)CC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)O2)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is QIYZEXVJLHNHSB-RLJMCVOSSA-L. The full InChI is InChI=1S/C24H36N11O18P3/c1-32-9-35(19-15(32)21(41)31-24(26)29-19)13-3-33(10(4-36)5-37)2-11(50-13)6-48-54(42,43)52-56(46,47)53-55(44,45)49-7-12-16(38)17(39)22(51-12)34-8-27-14-18(34)28-23(25)30-20(14)40/h8-13,16-17,22,36-39H,2-7H2,1H3,(H8-,25,26,28,29,30,31,40,41,42,43,44,45,46,47)/p-2/t11?,12-,13?,16-,17-,22-/m1/s1.

What are the key properties of [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 857.52 g/mol, XLogP of -6.51, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-(1,3-dihydroxypropan-2-yl)morpholin-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 153411142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).