[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

C42H75N3O17P2 — CID 157001421

About [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 157001421) has the molecular formula C42H75N3O17P2 and a molecular weight of 956.01 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 157001421
• Molecular Formula: C42H75N3O17P2
• Molecular Weight: 956.01 g/mol
• Exact Mass: 955.46
• IUPAC Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C42H75N3O17P2/c1-4-5-6-7-12-17-22-33(46)34(47)23-18-13-10-15-19-24-37(48)57-28-32(60-38(49)25-20-14-9-8-11-16-21-31(2)3)29-58-63(53,54)62-64(55,56)59-30-35-39(50)40(51)41(61-35)45-27-26-36(43)44-42(45)52/h12,17,26-27,31-35,39-41,46-47,50-51H,4-11,13-16,18-25,28-30H2,1-3H3,(H,53,54)(H,55,56)(H2,43,44,52)/b17-12-/t32-,33-,34-,35-,39-,40-,41-/m1/s1
• InChIKey: GVIMVLRSJDNENW-OWJWDUDGSA-N
• XLogP: 5.91
• TPSA: 305.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.01
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?

The IUPAC name of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (CID 157001421) is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?

The canonical SMILES for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is GVIMVLRSJDNENW-OWJWDUDGSA-N. The full InChI is InChI=1S/C42H75N3O17P2/c1-4-5-6-7-12-17-22-33(46)34(47)23-18-13-10-15-19-24-37(48)57-28-32(60-38(49)25-20-14-9-8-11-16-21-31(2)3)29-58-63(53,54)62-64(55,56)59-30-35-39(50)40(51)41(61-35)45-27-26-36(43)44-42(45)52/h12,17,26-27,31-35,39-41,46-47,50-51H,4-11,13-16,18-25,28-30H2,1-3H3,(H,53,54)(H,55,56)(H2,43,44,52)/b17-12-/t32-,33-,34-,35-,39-,40-,41-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 956.01 g/mol, XLogP of 5.91, 36 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 157001421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).