[(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

C30H52N3O10P — CID 177477628

About [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 177477628) has the molecular formula C30H52N3O10P and a molecular weight of 645.73 g/mol. Its IUPAC name is [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 177477628
• Molecular Formula: C30H52N3O10P
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.34
• IUPAC Name: [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
• InChI: InChI=1S/C30H52N3O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)40-21-24(34)22-41-44(38,39)42-23-26-25(35)20-28(43-26)33-19-18-27(31)32-30(33)37/h9-10,18-19,24-26,28,34-35H,2-8,11-17,20-23H2,1H3,(H,38,39)(H2,31,32,37)/b10-9-/t24-,25+,26-,28-/m1/s1
• InChIKey: UURXRNOWINGLLI-ROMMJBTESA-N
• XLogP: 4.55
• TPSA: 192.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	4.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (CID 177477628) is [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O.

What is the InChIKey of [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

The InChIKey is UURXRNOWINGLLI-ROMMJBTESA-N. The full InChI is InChI=1S/C30H52N3O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)40-21-24(34)22-41-44(38,39)42-23-26-25(35)20-28(43-26)33-19-18-27(31)32-30(33)37/h9-10,18-19,24-26,28,34-35H,2-8,11-17,20-23H2,1H3,(H,38,39)(H2,31,32,37)/b10-9-/t24-,25+,26-,28-/m1/s1.

What are the key properties of [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?

[(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 645.73 g/mol, XLogP of 4.55, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 177477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).