tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate

C23H32N9Na4O17P3 — CID 135908309

About tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate

tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate (PubChem CID 135908309) has the molecular formula C23H32N9Na4O17P3 and a molecular weight of 891.44 g/mol. Its IUPAC name is tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate
• PubChem CID: 135908309
• Molecular Formula: C23H32N9Na4O17P3
• Molecular Weight: 891.44 g/mol
• Exact Mass: 891.07
• IUPAC Name: tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate
• SMILES: CO[C@@H]1[C@H](O[P@](=O)(NCCCOP(=O)([O-])[O-])OC[C@@H]2C[C@@H](O)[C@H](n3ccc(N)nc3=O)O2)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H36N9O17P3.4Na/c1-43-17-16(13(9-46-52(40,41)42)48-21(17)32-10-26-15-18(32)29-22(25)30-19(15)34)49-50(36,27-4-2-6-44-51(37,38)39)45-8-11-7-12(33)20(47-11)31-5-3-14(24)28-23(31)35;;;;/h3,5,10-13,16-17,20-21,33H,2,4,6-9H2,1H3,(H,27,36)(H2,24,28,35)(H2,37,38,39)(H2,40,41,42)(H3,25,29,30,34);;;;/q;4*+1/p-4/t11-,12+,13+,16+,17+,20+,21+,50-;;;;/m0..../s1
• InChIKey: AOHIOINNRQFVNQ-PZYCAKLGSA-J
• XLogP: -16.70
• TPSA: 390.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.44
LogP ≤ 5	-16.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate?

The IUPAC name of tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate (CID 135908309) is tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate is CO[C@@H]1[C@H](O[P@](=O)(NCCCOP(=O)([O-])[O-])OC[C@@H]2C[C@@H](O)[C@H](n3ccc(N)nc3=O)O2)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate?

The InChIKey is AOHIOINNRQFVNQ-PZYCAKLGSA-J. The full InChI is InChI=1S/C23H36N9O17P3.4Na/c1-43-17-16(13(9-46-52(40,41)42)48-21(17)32-10-26-15-18(32)29-22(25)30-19(15)34)49-50(36,27-4-2-6-44-51(37,38)39)45-8-11-7-12(33)20(47-11)31-5-3-14(24)28-23(31)35;;;;/h3,5,10-13,16-17,20-21,33H,2,4,6-9H2,1H3,(H,27,36)(H2,24,28,35)(H2,37,38,39)(H2,40,41,42)(H3,25,29,30,34);;;;/q;4*+1/p-4/t11-,12+,13+,16+,17+,20+,21+,50-;;;;/m0..../s1.

What are the key properties of tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate?

tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate has a molecular weight of 891.44 g/mol, XLogP of -16.70, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-(3-phosphonatooxypropylamino)phosphoryl]oxy-4-methoxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 135908309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).