disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate

C38H69N3Na2O14P2 — CID 46874716

About disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate

disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate (PubChem CID 46874716) has the molecular formula C38H69N3Na2O14P2 and a molecular weight of 899.90 g/mol. Its IUPAC name is disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate.

Molecular Properties

• Compound Name: disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate
• PubChem CID: 46874716
• Molecular Formula: C38H69N3Na2O14P2
• Molecular Weight: 899.90 g/mol
• Exact Mass: 899.41
• IUPAC Name: disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate
• SMILES: CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C38H71N3O14P2.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-34(42)53-31(28-50-27-23-21-19-17-14-12-10-8-6-4-2)29-51-56(46,47)55-57(48,49)52-30-32-35(43)36(44)37(54-32)41-26-25-33(39)40-38(41)45;;/h25-26,31-32,35-37,43-44H,3-24,27-30H2,1-2H3,(H,46,47)(H,48,49)(H2,39,40,45);;/q;2*+1/p-2/t31?,32-,35-,36+,37?;;/m1../s1
• InChIKey: BAHCKVDAVGNWJE-QCVXJYLYSA-L
• XLogP: -0.01
• TPSA: 254.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.90
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate?

The IUPAC name of disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate (CID 46874716) is disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate.

What is the SMILES notation for disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate?

The canonical SMILES for disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate is CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OP(=O)([O-])OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate?

The InChIKey is BAHCKVDAVGNWJE-QCVXJYLYSA-L. The full InChI is InChI=1S/C38H71N3O14P2.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-34(42)53-31(28-50-27-23-21-19-17-14-12-10-8-6-4-2)29-51-56(46,47)55-57(48,49)52-30-32-35(43)36(44)37(54-32)41-26-25-33(39)40-38(41)45;;/h25-26,31-32,35-37,43-44H,3-24,27-30H2,1-2H3,(H,46,47)(H,48,49)(H2,39,40,45);;/q;2*+1/p-2/t31?,32-,35-,36+,37?;;/m1../s1.

What are the key properties of disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate?

disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate has a molecular weight of 899.90 g/mol, XLogP of -0.01, 35 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate is sourced from PubChem (CID 46874716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).