trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate

C27H39N9Na3O33P6-3 — CID 51358601

About trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate

trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate (PubChem CID 51358601) has the molecular formula C27H39N9Na3O33P6-3 and a molecular weight of 1272.45 g/mol. Its IUPAC name is trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate.

Molecular Properties

• Compound Name: trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate
• PubChem CID: 51358601
• Molecular Formula: C27H39N9Na3O33P6-3
• Molecular Weight: 1272.45 g/mol
• Exact Mass: 1271.98
• IUPAC Name: trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)n1.Nc1ccn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)n1.Nc1ccn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/3C9H13N3O11P2.3Na/c3*10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;;/h3*1-2,4,6-8H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;;/q3*-2;3*+1/t3*4-,6-,7-,8-;;;/m100.../s1
• InChIKey: QEPUZZKRVLDFGJ-GVPUNHPKSA-N
• XLogP: -19.77
• TPSA: 688.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.45
LogP ≤ 5	-19.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate?

The IUPAC name of trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate (CID 51358601) is trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate.

What is the SMILES notation for trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate?

The canonical SMILES for trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)n1.Nc1ccn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)n1.Nc1ccn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate?

The InChIKey is QEPUZZKRVLDFGJ-GVPUNHPKSA-N. The full InChI is InChI=1S/3C9H13N3O11P2.3Na/c3*10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;;/h3*1-2,4,6-8H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;;/q3*-2;3*+1/t3*4-,6-,7-,8-;;;/m100.../s1.

What are the key properties of trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate?

trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate has a molecular weight of 1272.45 g/mol, XLogP of -19.77, 18 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;bis((2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate);(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate is sourced from PubChem (CID 51358601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).