trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C27H47N3Na3O15P3 — CID 158769152

About trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 158769152) has the molecular formula C27H47N3Na3O15P3 and a molecular weight of 815.57 g/mol. Its IUPAC name is trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 158769152
• Molecular Formula: C27H47N3Na3O15P3
• Molecular Weight: 815.57 g/mol
• Exact Mass: 815.19
• IUPAC Name: trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H50N3O15P3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-22-18-19-30(27(34)29-22)26-25(33)24(32)21(43-26)20-42-47(38,39)45-48(40,41)44-46(35,36)37;;;/h18-19,21,24-26,32-33H,2-17,20H2,1H3,(H,38,39)(H,40,41)(H2,35,36,37)(H,28,29,31,34);;;/q;3*+1/p-3/t21-,24-,25-,26-;;;/m1.../s1
• InChIKey: IPQKWEDCSZUXSB-YWAALOQRSA-K
• XLogP: -6.48
• TPSA: 281.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.57
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 158769152) is trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is IPQKWEDCSZUXSB-YWAALOQRSA-K. The full InChI is InChI=1S/C27H50N3O15P3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-22-18-19-30(27(34)29-22)26-25(33)24(32)21(43-26)20-42-47(38,39)45-48(40,41)44-46(35,36)37;;;/h18-19,21,24-26,32-33H,2-17,20H2,1H3,(H,38,39)(H,40,41)(H2,35,36,37)(H,28,29,31,34);;;/q;3*+1/p-3/t21-,24-,25-,26-;;;/m1.../s1.

What are the key properties of trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 815.57 g/mol, XLogP of -6.48, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 158769152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).