[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

C37H53N13O25P4 — CID 170336516

About [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (PubChem CID 170336516) has the molecular formula C37H53N13O25P4 and a molecular weight of 1203.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• PubChem CID: 170336516
• Molecular Formula: C37H53N13O25P4
• Molecular Weight: 1203.79 g/mol
• Exact Mass: 1203.22
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
• SMILES: COCCN(C)C(=O)C[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
• InChI: InChI=1S/C37H53N13O25P4/c1-46(7-8-66-3)21(52)9-16-17(71-33(24(16)53)50-15-47(2)23-31(50)44-36(39)45-32(23)56)10-69-77(60,61)74-79(64,65)75-78(62,63)70-12-19-28(27(67-4)35(73-19)49-14-42-22-29(38)40-13-41-30(22)49)76(58,59)68-11-18-25(54)26(55)34(72-18)48-6-5-20(51)43-37(48)57/h5-6,13-19,24-28,33-35,53-55H,7-12H2,1-4H3,(H9-,38,39,40,41,43,44,45,51,56,57,58,59,60,61,62,63,64,65)/t16-,17-,18-,19-,24-,25-,26-,27-,28-,33?,34-,35-/m1/s1
• InChIKey: JRUFJVXDUMPDKR-MDTYNRIZSA-N
• XLogP: -4.69
• TPSA: 530.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.79
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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 [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate (CID 170336516) is [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is COCCN(C)C(=O)C[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC)[C@@H]2P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

The InChIKey is JRUFJVXDUMPDKR-MDTYNRIZSA-N. The full InChI is InChI=1S/C37H53N13O25P4/c1-46(7-8-66-3)21(52)9-16-17(71-33(24(16)53)50-15-47(2)23-31(50)44-36(39)45-32(23)56)10-69-77(60,61)74-79(64,65)75-78(62,63)70-12-19-28(27(67-4)35(73-19)49-14-42-22-29(38)40-13-41-30(22)49)76(58,59)68-11-18-25(54)26(55)34(72-18)48-6-5-20(51)43-37(48)57/h5-6,13-19,24-28,33-35,53-55H,7-12H2,1-4H3,(H9-,38,39,40,41,43,44,45,51,56,57,58,59,60,61,62,63,64,65)/t16-,17-,18-,19-,24-,25-,26-,27-,28-,33?,34-,35-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate?

[(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate has a molecular weight of 1203.79 g/mol, XLogP of -4.69, 23 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate is sourced from PubChem (CID 170336516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).