[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C32H45N12O24P4+ — CID 159100338

About [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 159100338) has the molecular formula C32H45N12O24P4+ and a molecular weight of 1105.67 g/mol. Its IUPAC name is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 159100338
• Molecular Formula: C32H45N12O24P4+
• Molecular Weight: 1105.67 g/mol
• Exact Mass: 1105.16
• IUPAC Name: [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: COC1C(OP(=O)(O)OCC2OC(n3cnc4c(C)ncnc43)C(O)C2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1ccc(N)nc1=O
• InChI: InChI=1S/C32H44N12O24P4/c1-12-17-25(36-9-35-12)43(10-37-17)28-21(47)19(45)13(63-28)6-60-69(51,52)66-23-15(65-30(24(23)59-3)42-5-4-16(33)38-32(42)50)8-62-71(55,56)68-72(57,58)67-70(53,54)61-7-14-20(46)22(48)29(64-14)44-11-41(2)18-26(44)39-31(34)40-27(18)49/h4-5,9-11,13-15,19-24,28-30,45-48H,6-8H2,1-3H3,(H8-,33,34,38,39,40,49,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: KDEUZLQDMSQYEQ-UHFFFAOYSA-O
• XLogP: -3.86
• TPSA: 507.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.67
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 159100338) is [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is COC1C(OP(=O)(O)OCC2OC(n3cnc4c(C)ncnc43)C(O)C2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)C2O)OC1n1ccc(N)nc1=O.

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

The InChIKey is KDEUZLQDMSQYEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N12O24P4/c1-12-17-25(36-9-35-12)43(10-37-17)28-21(47)19(45)13(63-28)6-60-69(51,52)66-23-15(65-30(24(23)59-3)42-5-4-16(33)38-32(42)50)8-62-71(55,56)68-72(57,58)67-70(53,54)61-7-14-20(46)22(48)29(64-14)44-11-41(2)18-26(44)39-31(34)40-27(18)49/h4-5,9-11,13-15,19-24,28-30,45-48H,6-8H2,1-3H3,(H8-,33,34,38,39,40,49,50,51,52,53,54,55,56,57,58)/p+1.

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

[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1105.67 g/mol, XLogP of -3.86, 19 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 159100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).