[(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium

C34H46N16O22P4+2 — CID 176830274

About [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium

[(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 176830274) has the molecular formula C34H46N16O22P4+2 and a molecular weight of 1154.73 g/mol. Its IUPAC name is [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 176830274
• Molecular Formula: C34H46N16O22P4+2
• Molecular Weight: 1154.73 g/mol
• Exact Mass: 1154.19
• IUPAC Name: [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium
• SMILES: COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]23CN(C)[C@@H](C2O[P+](=O)OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H](O)C2O)[C@H](n2cnc4c(N)ncnc42)O3)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H]1O
• InChI: InChI=1S/C34H44N16O22P4/c1-46-6-34(7-66-75(59,60)72-76(61,62)71-74(57,58)65-5-13-21(63-3)20(53)31(68-13)50-11-47(2)17-26(50)43-33(37)45-28(17)55)22(16(46)29(69-34)48-9-40-14-23(35)38-8-39-24(14)48)70-73(56)64-4-12-18(51)19(52)30(67-12)49-10-41-15-25(49)42-32(36)44-27(15)54/h8-13,16,18-22,29-31,51-53H,4-7H2,1-3H3,(H9-2,35,36,37,38,39,42,43,44,45,54,55,57,58,59,60,61,62)/p+2/t12-,13-,16+,18?,19+,20+,21?,22?,29-,30-,31-,34-/m1/s1
• InChIKey: ASLPNCNDTONHCN-CNUFYBFCSA-P
• XLogP: -3.83
• TPSA: 524.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.73
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

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 [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium (CID 176830274) is [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@]23CN(C)[C@@H](C2O[P+](=O)OC[C@H]2O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H](O)C2O)[C@H](n2cnc4c(N)ncnc42)O3)O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@H]1O.

What is the InChIKey of [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is ASLPNCNDTONHCN-CNUFYBFCSA-P. The full InChI is InChI=1S/C34H44N16O22P4/c1-46-6-34(7-66-75(59,60)72-76(61,62)71-74(57,58)65-5-13-21(63-3)20(53)31(68-13)50-11-47(2)17-26(50)43-33(37)45-28(17)55)22(16(46)29(69-34)48-9-40-14-23(35)38-8-39-24(14)48)70-73(56)64-4-12-18(51)19(52)30(67-12)49-10-41-15-25(49)42-32(36)44-27(15)54/h8-13,16,18-22,29-31,51-53H,4-7H2,1-3H3,(H9-2,35,36,37,38,39,42,43,44,45,54,55,57,58,59,60,61,62)/p+2/t12-,13-,16+,18?,19+,20+,21?,22?,29-,30-,31-,34-/m1/s1.

What are the key properties of [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium?

[(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 1154.73 g/mol, XLogP of -3.83, 19 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S)-1-[[[[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3-(6-aminopurin-9-yl)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]oxy-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 176830274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).