[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate (PubChem CID 131822998) has the molecular formula C52H97N3O15P2 and a molecular weight of 1066.30 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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate.

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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
PubChem CID	131822998
Molecular Formula	C52H97N3O15P2
Molecular Weight	1066.30 g/mol
Exact Mass	1065.64
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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
SMILES	CC(C)CCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C
InChI	InChI=1S/C52H97N3O15P2/c1-42(2)33-29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-16-12-11-14-18-22-26-30-34-43(3)4)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t44-,45-,49+,50?,51-/m1/s1
InChIKey	NCTWARBLPBFSHM-QFBGIDFLSA-N
XLogP	11.95
TPSA	265.49 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	46
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.30
LogP ≤ 5	11.95
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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate?

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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate (CID 131822998) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate.

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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate?

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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC(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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate?

The InChIKey is NCTWARBLPBFSHM-QFBGIDFLSA-N. The full InChI is InChI=1S/C52H97N3O15P2/c1-42(2)33-29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-16-12-11-14-18-22-26-30-34-43(3)4)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t44-,45-,49+,50?,51-/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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate has a molecular weight of 1066.30 g/mol, XLogP of 11.95, 46 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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate is sourced from PubChem (CID 131822998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).