[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate

C36H54N6O5S — CID 140617019

IUPAC[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C36H54N6O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(43)38-24-27-41(2)28-25-39-36(45)46-29-34-47-33(30-48-34)42-26-23-31(37)40-35(42)44/h4-5,7-8,10-11,13-14,16-17,19-20,23,26,33-34H,3,6,9,12,15,18,21-22,24-25,27-30H2,1-2H3,(H,38,43)(H,39,45)(H2,37,40,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,34+/m0/s1
InChIKeyFURQLQBMFSOZQM-XFSVVWROSA-N
MW682.93 g/mol
LogP5.67
Rot. Bonds23

About [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate (PubChem CID 140617019) has the molecular formula C36H54N6O5S and a molecular weight of 682.93 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate
PubChem CID140617019
Molecular FormulaC36H54N6O5S
Molecular Weight682.93 g/mol
Exact Mass682.39
IUPAC Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1
InChIInChI=1S/C36H54N6O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(43)38-24-27-41(2)28-25-39-36(45)46-29-34-47-33(30-48-34)42-26-23-31(37)40-35(42)44/h4-5,7-8,10-11,13-14,16-17,19-20,23,26,33-34H,3,6,9,12,15,18,21-22,24-25,27-30H2,1-2H3,(H,38,43)(H,39,45)(H2,37,40,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,34+/m0/s1
InChIKeyFURQLQBMFSOZQM-XFSVVWROSA-N
XLogP5.67
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate?
The IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate (CID 140617019) is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate.
What is the SMILES notation for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate?
The canonical SMILES for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1.
What is the InChIKey of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate?
The InChIKey is FURQLQBMFSOZQM-XFSVVWROSA-N. The full InChI is InChI=1S/C36H54N6O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(43)38-24-27-41(2)28-25-39-36(45)46-29-34-47-33(30-48-34)42-26-23-31(37)40-35(42)44/h4-5,7-8,10-11,13-14,16-17,19-20,23,26,33-34H,3,6,9,12,15,18,21-22,24-25,27-30H2,1-2H3,(H,38,43)(H,39,45)(H2,37,40,44)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,34+/m0/s1.
What are the key properties of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate?
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate has a molecular weight of 682.93 g/mol, XLogP of 5.67, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 140617019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).