[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C33H53N10O23P4+ — CID 177096484

About [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 177096484) has the molecular formula C33H53N10O23P4+ and a molecular weight of 1081.73 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 177096484
• Molecular Formula: C33H53N10O23P4+
• Molecular Weight: 1081.73 g/mol
• Exact Mass: 1081.22
• IUPAC Name: [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](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(OC)[C@H]2O)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](C)C(O)[C@H]2OC(C)C)C1OC
• InChI: InChI=1S/C33H52N10O23P4/c1-14(2)60-23-17(61-15(3)21(23)44)9-57-67(47,48)64-24-18(63-32(26(24)56-7)42-12-38-19-27(35-4)36-11-37-28(19)42)10-59-69(51,52)66-70(53,54)65-68(49,50)58-8-16-22(45)25(55-6)31(62-16)43-13-41(5)20-29(43)39-33(34)40-30(20)46/h11-18,21-26,31-32,44-45H,8-10H2,1-7H3,(H7-,34,35,36,37,39,40,46,47,48,49,50,51,52,53,54)/p+1/t15-,16+,17+,18+,21?,22-,23-,24-,25?,26?,31+,32+/m0/s1
• InChIKey: PGXSBPZQTCMACH-GVNCKOORSA-O
• XLogP: -0.99
• TPSA: 436.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.73
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 177096484) is [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is CNc1ncnc2c1ncn2[C@@H]1O[C@H](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(OC)[C@H]2O)[C@H](OP(=O)(O)OC[C@H]2O[C@@H](C)C(O)[C@H]2OC(C)C)C1OC.

What is the InChIKey of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The InChIKey is PGXSBPZQTCMACH-GVNCKOORSA-O. The full InChI is InChI=1S/C33H52N10O23P4/c1-14(2)60-23-17(61-15(3)21(23)44)9-57-67(47,48)64-24-18(63-32(26(24)56-7)42-12-38-19-27(35-4)36-11-37-28(19)42)10-59-69(51,52)66-70(53,54)65-68(49,50)58-8-16-22(45)25(55-6)31(62-16)43-13-41(5)20-29(43)39-33(34)40-30(20)46/h11-18,21-26,31-32,44-45H,8-10H2,1-7H3,(H7-,34,35,36,37,39,40,46,47,48,49,50,51,52,53,54)/p+1/t15-,16+,17+,18+,21?,22-,23-,24-,25?,26?,31+,32+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

[[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 1081.73 g/mol, XLogP of -0.99, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 177096484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).