[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131822780) has the molecular formula C48H89N3O15P2 and a molecular weight of 1010.19 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate.

Molecular Properties

Compound Name	[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate
PubChem CID	131822780
Molecular Formula	C48H89N3O15P2
Molecular Weight	1010.19 g/mol
Exact Mass	1009.58
IUPAC Name	[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate
SMILES	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCC(C)C
InChI	InChI=1S/C48H89N3O15P2/c1-5-39(4)30-26-22-18-14-10-8-6-7-9-11-15-19-23-27-31-43(52)61-35-40(64-44(53)32-28-24-20-16-12-13-17-21-25-29-38(2)3)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t39?,40-,41-,45+,46?,47-/m1/s1
InChIKey	KWNSWKKYRLPQEK-DJYRTNJZSA-N
XLogP	10.39
TPSA	265.49 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	42
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate (CID 131822780) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate?

The InChIKey is KWNSWKKYRLPQEK-DJYRTNJZSA-N. The full InChI is InChI=1S/C48H89N3O15P2/c1-5-39(4)30-26-22-18-14-10-8-6-7-9-11-15-19-23-27-31-43(52)61-35-40(64-44(53)32-28-24-20-16-12-13-17-21-25-29-38(2)3)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t39?,40-,41-,45+,46?,47-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 1010.19 g/mol, XLogP of 10.39, 42 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131822780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).