sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate

C25H46N3NaO10P2 — CID 90661356

About sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate

sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate (PubChem CID 90661356) has the molecular formula C25H46N3NaO10P2 and a molecular weight of 633.59 g/mol. Its IUPAC name is sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate.

Molecular Properties

• Compound Name: sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate
• PubChem CID: 90661356
• Molecular Formula: C25H46N3NaO10P2
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.26
• IUPAC Name: sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate
• SMILES: CCCCCCCCCCCCCCCCP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O.[Na+]
• InChI: InChI=1S/C25H47N3O10P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(32,33)38-40(34,35)36-19-20-22(29)23(30)24(37-20)28-17-16-21(26)27-25(28)31;/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H,34,35)(H2,26,27,31);/q;+1/p-1
• InChIKey: MQQDJNIKNMBKON-UHFFFAOYSA-M
• XLogP: 0.62
• TPSA: 206.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate?

The IUPAC name of sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate (CID 90661356) is sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate.

What is the SMILES notation for sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate?

The canonical SMILES for sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate is CCCCCCCCCCCCCCCCP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O.[Na+].

What is the InChIKey of sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate?

The InChIKey is MQQDJNIKNMBKON-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H47N3O10P2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-39(32,33)38-40(34,35)36-19-20-22(29)23(30)24(37-20)28-17-16-21(26)27-25(28)31;/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H,34,35)(H2,26,27,31);/q;+1/p-1.

What are the key properties of sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate?

sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate has a molecular weight of 633.59 g/mol, XLogP of 0.62, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate is sourced from PubChem (CID 90661356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).