[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C42H71N3O16P2 — CID 157001416

About [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 157001416) has the molecular formula C42H71N3O16P2 and a molecular weight of 935.98 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 157001416
• Molecular Formula: C42H71N3O16P2
• Molecular Weight: 935.98 g/mol
• Exact Mass: 935.43
• IUPAC Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H71N3O16P2/c1-4-5-6-7-8-13-18-23-33(46)24-19-14-11-16-21-26-38(48)59-34(29-56-37(47)25-20-15-10-9-12-17-22-32(2)3)30-57-62(52,53)61-63(54,55)58-31-35-39(49)40(50)41(60-35)45-28-27-36(43)44-42(45)51/h8,13,18,23,27-28,32,34-35,39-41,49-50H,4-7,9-12,14-17,19-22,24-26,29-31H2,1-3H3,(H,52,53)(H,54,55)(H2,43,44,51)/b13-8-,23-18+/t34-,35-,39-,40-,41-/m1/s1
• InChIKey: OAMCEHIJPABLIW-VRKYRCOBSA-N
• XLogP: 6.92
• TPSA: 282.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 157001416) is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

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

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

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

The InChIKey is OAMCEHIJPABLIW-VRKYRCOBSA-N. The full InChI is InChI=1S/C42H71N3O16P2/c1-4-5-6-7-8-13-18-23-33(46)24-19-14-11-16-21-26-38(48)59-34(29-56-37(47)25-20-15-10-9-12-17-22-32(2)3)30-57-62(52,53)61-63(54,55)58-31-35-39(49)40(50)41(60-35)45-28-27-36(43)44-42(45)51/h8,13,18,23,27-28,32,34-35,39-41,49-50H,4-7,9-12,14-17,19-22,24-26,29-31H2,1-3H3,(H,52,53)(H,54,55)(H2,43,44,51)/b13-8-,23-18+/t34-,35-,39-,40-,41-/m1/s1.

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

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 935.98 g/mol, XLogP of 6.92, 35 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 157001416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).