[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

About [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131822911) has the molecular formula C49H91N3O15P2 and a molecular weight of 1024.22 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

Compound Name	[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
PubChem CID	131822911
Molecular Formula	C49H91N3O15P2
Molecular Weight	1024.22 g/mol
Exact Mass	1023.59
IUPAC Name	[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
SMILES	CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
InChI	InChI=1S/C49H91N3O15P2/c1-39(2)30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-45(54)65-41(36-62-44(53)32-28-24-20-16-13-9-11-15-19-23-27-31-40(3)4)37-63-68(58,59)67-69(60,61)64-38-42-46(55)47(56)48(66-42)52-35-34-43(50)51-49(52)57/h34-35,39-42,46-48,55-56H,5-33,36-38H2,1-4H3,(H,58,59)(H,60,61)(H2,50,51,57)/t41-,42-,46+,47?,48-/m1/s1
InChIKey	XNEWHNHOCXWCRF-BGQBHRBESA-N
XLogP	10.78
TPSA	265.49 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	43
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.22
LogP ≤ 5	10.78
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)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131822911) is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The InChIKey is XNEWHNHOCXWCRF-BGQBHRBESA-N. The full InChI is InChI=1S/C49H91N3O15P2/c1-39(2)30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-45(54)65-41(36-62-44(53)32-28-24-20-16-13-9-11-15-19-23-27-31-40(3)4)37-63-68(58,59)67-69(60,61)64-38-42-46(55)47(56)48(66-42)52-35-34-43(50)51-49(52)57/h34-35,39-42,46-48,55-56H,5-33,36-38H2,1-4H3,(H,58,59)(H,60,61)(H2,50,51,57)/t41-,42-,46+,47?,48-/m1/s1.

What are the key properties of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 1024.22 g/mol, XLogP of 10.78, 43 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).