1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C52H97N4O8P — CID 140867476

IUPAC1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)N(C(C)C)C(C)C
InChIInChI=1S/C52H97N4O8P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-59-52(60-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)64-47-41-49(55-42-46(7)50(57)54-51(55)58)63-48(47)43-62-65(61-40-37-53-8)56(44(3)4)45(5)6/h42,44-45,47-49,52H,9-41,43H2,1-7H3,(H,54,57,58)/t47?,48-,49-,65?/m1/s1
InChIKeyHJCAANWHHPMPGZ-YTVFLEQVSA-N
MW937.34 g/mol
LogP14.10
Rot. Bonds44

About 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140867476) has the molecular formula C52H97N4O8P and a molecular weight of 937.34 g/mol. Its IUPAC name is 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID140867476
Molecular FormulaC52H97N4O8P
Molecular Weight937.34 g/mol
Exact Mass936.70
IUPAC Name1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)N(C(C)C)C(C)C
InChIInChI=1S/C52H97N4O8P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-59-52(60-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)64-47-41-49(55-42-46(7)50(57)54-51(55)58)63-48(47)43-62-65(61-40-37-53-8)56(44(3)4)45(5)6/h42,44-45,47-49,52H,9-41,43H2,1-7H3,(H,54,57,58)/t47?,48-,49-,65?/m1/s1
InChIKeyHJCAANWHHPMPGZ-YTVFLEQVSA-N
XLogP14.10
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.34
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium
CID 140867479
4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
CID 140867480
[(2R,3R,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 71028552
S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
CID 91397501
1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 159307724
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 101051021
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101468293
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247
2-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl [(2S,3R,5R)-2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxypropan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate;2-[(2S,3R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl [(2S,3R,5R)-2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxypropan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate;[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[(2S,3R,5R)-3-[2-[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yloxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl 2-isocyanoethyl phosphate
CID 165085773

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140867476) is 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)N(C(C)C)C(C)C.
What is the InChIKey of 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HJCAANWHHPMPGZ-YTVFLEQVSA-N. The full InChI is InChI=1S/C52H97N4O8P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-59-52(60-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)64-47-41-49(55-42-46(7)50(57)54-51(55)58)63-48(47)43-62-65(61-40-37-53-8)56(44(3)4)45(5)6/h42,44-45,47-49,52H,9-41,43H2,1-7H3,(H,54,57,58)/t47?,48-,49-,65?/m1/s1.
What are the key properties of 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 937.34 g/mol, XLogP of 14.10, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140867476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).