1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C47H79N3O6 — CID 177280067

IUPAC1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1O
InChIInChI=1S/C47H79N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-55-40-42-44(52)45(54-3)46(56-42)50-39-38-43(51)48-47(50)53/h12-15,18-21,38-39,42,44-46,52H,4-11,16-17,22-37,40H2,1-3H3,(H,48,51,53)/b14-12-,15-13-,20-18-,21-19-/t42-,44?,45+,46-/m1/s1
InChIKeyKRRSPDOMPWVDDL-VCTHCHNTSA-N
MW782.16 g/mol
LogP11.59
Rot. Bonds35

About 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 177280067) has the molecular formula C47H79N3O6 and a molecular weight of 782.16 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID177280067
Molecular FormulaC47H79N3O6
Molecular Weight782.16 g/mol
Exact Mass781.60
IUPAC Name1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1O
InChIInChI=1S/C47H79N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-55-40-42-44(52)45(54-3)46(56-42)50-39-38-43(51)48-47(50)53/h12-15,18-21,38-39,42,44-46,52H,4-11,16-17,22-37,40H2,1-3H3,(H,48,51,53)/b14-12-,15-13-,20-18-,21-19-/t42-,44?,45+,46-/m1/s1
InChIKeyKRRSPDOMPWVDDL-VCTHCHNTSA-N
XLogP11.59
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.16
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166470314
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl oct-4-enoate
CID 90975610
[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 177280067) is 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1O.
What is the InChIKey of 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KRRSPDOMPWVDDL-VCTHCHNTSA-N. The full InChI is InChI=1S/C47H79N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-55-40-42-44(52)45(54-3)46(56-42)50-39-38-43(51)48-47(50)53/h12-15,18-21,38-39,42,44-46,52H,4-11,16-17,22-37,40H2,1-3H3,(H,48,51,53)/b14-12-,15-13-,20-18-,21-19-/t42-,44?,45+,46-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 782.16 g/mol, XLogP of 11.59, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177280067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).