[[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C19H28N10O16P3+ — CID 176583486

About [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 176583486) has the molecular formula C19H28N10O16P3+ and a molecular weight of 745.41 g/mol. Its IUPAC name is [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 176583486
• Molecular Formula: C19H28N10O16P3+
• Molecular Weight: 745.41 g/mol
• Exact Mass: 745.09
• IUPAC Name: [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cn1c[n+](CC(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C19H27N10O16P3/c1-27-6-28(14-10(27)16(34)26-19(21)24-14)2-7(30)3-41-46(35,36)44-48(39,40)45-47(37,38)42-4-8-11(31)12(32)17(43-8)29-5-22-9-13(29)23-18(20)25-15(9)33/h5-8,11-12,17,30-32H,2-4H2,1H3,(H8-,20,21,23,24,25,26,33,34,35,36,37,38,39,40)/p+1
• InChIKey: GIZHEHIHGFLODZ-UHFFFAOYSA-O
• XLogP: -3.81
• TPSA: 388.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.41
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 176583486) is [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is Cn1c[n+](CC(O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is GIZHEHIHGFLODZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N10O16P3/c1-27-6-28(14-10(27)16(34)26-19(21)24-14)2-7(30)3-41-46(35,36)44-48(39,40)45-47(37,38)42-4-8-11(31)12(32)17(43-8)29-5-22-9-13(29)23-18(20)25-15(9)33/h5-8,11-12,17,30-32H,2-4H2,1H3,(H8-,20,21,23,24,25,26,33,34,35,36,37,38,39,40)/p+1.

What are the key properties of [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 745.41 g/mol, XLogP of -3.81, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 176583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).