4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane

C41H66FN4O7P — CID 161484109

About 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane (PubChem CID 161484109) has the molecular formula C41H66FN4O7P and a molecular weight of 776.97 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane
• PubChem CID: 161484109
• Molecular Formula: C41H66FN4O7P
• Molecular Weight: 776.97 g/mol
• Exact Mass: 776.47
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane
• SMILES: C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)CCCP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C40H62FN4O7P.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(46)27-24-29-44(3)30-25-32-53(49,50-4)51-33-35-37(47)40(2,41)38(52-35)45-31-28-36(42)43-39(45)48;/h6-7,9-10,12-13,15-16,18-19,21-22,28,31,35,37-38,47H,5,8,11,14,17,20,23-27,29-30,32-33H2,1-4H3,(H2,42,43,48);1H4/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;/t35-,37-,38-,40-,53?;/m1./s1
• InChIKey: WETDWXMPCDMPSD-SKWPUJFCSA-N
• XLogP: 8.45
• TPSA: 146.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.97
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane?

The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane (CID 161484109) is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane.

What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane?

The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane is C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)CCCP(=O)(OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane?

The InChIKey is WETDWXMPCDMPSD-SKWPUJFCSA-N. The full InChI is InChI=1S/C40H62FN4O7P.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(46)27-24-29-44(3)30-25-32-53(49,50-4)51-33-35-37(47)40(2,41)38(52-35)45-31-28-36(42)43-39(45)48;/h6-7,9-10,12-13,15-16,18-19,21-22,28,31,35,37-38,47H,5,8,11,14,17,20,23-27,29-30,32-33H2,1-4H3,(H2,42,43,48);1H4/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;/t35-,37-,38-,40-,53?;/m1./s1.

What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane?

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane has a molecular weight of 776.97 g/mol, XLogP of 8.45, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[methoxy-[3-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]propyl]phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrimidin-2-one;methane is sourced from PubChem (CID 161484109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).