[(2R,3R,4S,5R)-2-[[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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

C35H50N14O23P4 — CID 170337585

About [(2R,3R,4S,5R)-2-[[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 170337585) has the molecular formula C35H50N14O23P4 and a molecular weight of 1158.76 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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: 170337585
• Molecular Formula: C35H50N14O23P4
• Molecular Weight: 1158.76 g/mol
• Exact Mass: 1158.21
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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: CO[C@@H]1[C@H](P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CC(=O)N(C)C)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H50N14O23P4/c1-45(2)19(51)7-14-15(69-31(22(14)52)49-13-46(3)21-29(49)42-34(37)43-30(21)55)8-67-74(59,60)44-75(61,62)72-76(63,64)68-10-17-26(25(65-4)33(71-17)48-12-40-20-27(36)38-11-39-28(20)48)73(57,58)66-9-16-23(53)24(54)32(70-16)47-6-5-18(50)41-35(47)56/h5-6,11-17,22-26,31-33,52-54H,7-10H2,1-4H3,(H10-,36,37,38,39,41,42,43,44,50,55,56,57,58,59,60,61,62,63,64)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,31?,32-,33-/m1/s1
• InChIKey: JQEFVNNMMGVDGI-JJZZEFRQSA-N
• XLogP: -5.13
• TPSA: 523.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.76
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 170337585) is [(2R,3R,4S,5R)-2-[[[[[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 CO[C@@H]1[C@H](P(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)OC[C@H]2OC([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CC(=O)N(C)C)O[C@H]1n1cnc2c(N)ncnc21.

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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 JQEFVNNMMGVDGI-JJZZEFRQSA-N. The full InChI is InChI=1S/C35H50N14O23P4/c1-45(2)19(51)7-14-15(69-31(22(14)52)49-13-46(3)21-29(49)42-34(37)43-30(21)55)8-67-74(59,60)44-75(61,62)72-76(63,64)68-10-17-26(25(65-4)33(71-17)48-12-40-20-27(36)38-11-39-28(20)48)73(57,58)66-9-16-23(53)24(54)32(70-16)47-6-5-18(50)41-35(47)56/h5-6,11-17,22-26,31-33,52-54H,7-10H2,1-4H3,(H10-,36,37,38,39,41,42,43,44,50,55,56,57,58,59,60,61,62,63,64)/t14-,15-,16-,17-,22-,23-,24-,25-,26-,31?,32-,33-/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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 1158.76 g/mol, XLogP of -5.13, 20 rotatable bonds, 11 hydrogen bond donors, and 29 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)-3-[2-(dimethylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-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 170337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).