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

C37H55N14O25P4+ — CID 169308696

About [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 169308696) has the molecular formula C37H55N14O25P4+ and a molecular weight of 1219.82 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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: 169308696
• Molecular Formula: C37H55N14O25P4+
• Molecular Weight: 1219.82 g/mol
• Exact Mass: 1219.24
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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: CCCCNC(=O)NC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H54N14O25P4/c1-4-5-7-40-36(57)41-9-16-17(71-32(23(16)53)51-15-48(2)22-30(51)46-35(39)47-31(22)56)10-69-78(61,62)75-80(65,66)76-79(63,64)70-12-19-26(27(67-3)34(73-19)50-14-44-21-28(38)42-13-43-29(21)50)74-77(59,60)68-11-18-24(54)25(55)33(72-18)49-8-6-20(52)45-37(49)58/h6,8,13-19,23-27,32-34,53-55H,4-5,7,9-12H2,1-3H3,(H11-,38,39,40,41,42,43,45,46,47,52,56,57,58,59,60,61,62,63,64,65,66)/p+1/t16-,17-,18-,19-,23-,24-,25-,26-,27-,32-,33-,34-/m1/s1
• InChIKey: XUKYDTKCZYFQBE-RSNIPYHCSA-O
• XLogP: -3.52
• TPSA: 548.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.82
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 169308696) is [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 CCCCNC(=O)NC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 XUKYDTKCZYFQBE-RSNIPYHCSA-O. The full InChI is InChI=1S/C37H54N14O25P4/c1-4-5-7-40-36(57)41-9-16-17(71-32(23(16)53)51-15-48(2)22-30(51)46-35(39)47-31(22)56)10-69-78(61,62)75-80(65,66)76-79(63,64)70-12-19-26(27(67-3)34(73-19)50-14-44-21-28(38)42-13-43-29(21)50)74-77(59,60)68-11-18-24(54)25(55)33(72-18)49-8-6-20(52)45-37(49)58/h6,8,13-19,23-27,32-34,53-55H,4-5,7,9-12H2,1-3H3,(H11-,38,39,40,41,42,43,45,46,47,52,56,57,58,59,60,61,62,63,64,65,66)/p+1/t16-,17-,18-,19-,23-,24-,25-,26-,27-,32-,33-,34-/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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 1219.82 g/mol, XLogP of -3.52, 24 rotatable bonds, 13 hydrogen bond donors, and 30 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-[(butylcarbamoylamino)methyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,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 169308696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).