[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C35H50N13O26P4S+ — CID 170196224

About [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170196224) has the molecular formula C35H50N13O26P4S+ and a molecular weight of 1224.81 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170196224
• Molecular Formula: C35H50N13O26P4S+
• Molecular Weight: 1224.81 g/mol
• Exact Mass: 1224.17
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CNS(=O)(=O)C2CC2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C35H49N13O26P4S/c1-45-13-48(29-21(45)30(53)44-34(37)43-29)31-22(50)15(7-41-79(63,64)14-3-4-14)16(69-31)8-67-76(57,58)73-78(61,62)74-77(59,60)68-10-18-25(26(65-2)33(71-18)47-12-40-20-27(36)38-11-39-28(20)47)72-75(55,56)66-9-17-23(51)24(52)32(70-17)46-6-5-19(49)42-35(46)54/h5-6,11-18,22-26,31-33,41,50-52H,3-4,7-10H2,1-2H3,(H9-,36,37,38,39,42,43,44,49,53,54,55,56,57,58,59,60,61,62)/p+1/t15-,16-,17-,18?,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1
• InChIKey: JVBRKNWFDYOKMR-SUOVEJLISA-O
• XLogP: -4.54
• TPSA: 553.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.81
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	12
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 [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 170196224) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CNS(=O)(=O)C2CC2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is JVBRKNWFDYOKMR-SUOVEJLISA-O. The full InChI is InChI=1S/C35H49N13O26P4S/c1-45-13-48(29-21(45)30(53)44-34(37)43-29)31-22(50)15(7-41-79(63,64)14-3-4-14)16(69-31)8-67-76(57,58)73-78(61,62)74-77(59,60)68-10-18-25(26(65-2)33(71-18)47-12-40-20-27(36)38-11-39-28(20)47)72-75(55,56)66-9-17-23(51)24(52)32(70-17)46-6-5-19(49)42-35(46)54/h5-6,11-18,22-26,31-33,41,50-52H,3-4,7-10H2,1-2H3,(H9-,36,37,38,39,42,43,44,49,53,54,55,56,57,58,59,60,61,62)/p+1/t15-,16-,17-,18?,22-,23-,24-,25-,26-,31-,32-,33-/m1/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1224.81 g/mol, XLogP of -4.54, 23 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(cyclopropylsulfonylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170196224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).