1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C43H48FN5O11 — CID 170333816

About 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 170333816) has the molecular formula C43H48FN5O11 and a molecular weight of 829.88 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 170333816
• Molecular Formula: C43H48FN5O11
• Molecular Weight: 829.88 g/mol
• Exact Mass: 829.33
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2CCN(C)C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H48FN5O11/c1-47(24-32-37(52)38(57-4)40(59-32)49-23-20-35(51)46-42(49)54)21-18-31-33(60-39(36(31)44)48-22-19-34(50)45-41(48)53)25-58-43(26-8-6-5-7-9-26,27-10-14-29(55-2)15-11-27)28-12-16-30(56-3)17-13-28/h5-17,19-20,22-23,31-33,36-40,52H,18,21,24-25H2,1-4H3,(H,45,50,53)(H,46,51,54)/t31-,32-,33-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: SCCTWMKNRWIYFM-DSZPBIITSA-N
• XLogP: 2.56
• TPSA: 188.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.88
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 170333816) is 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2CCN(C)C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is SCCTWMKNRWIYFM-DSZPBIITSA-N. The full InChI is InChI=1S/C43H48FN5O11/c1-47(24-32-37(52)38(57-4)40(59-32)49-23-20-35(51)46-42(49)54)21-18-31-33(60-39(36(31)44)48-22-19-34(50)45-41(48)53)25-58-43(26-8-6-5-7-9-26,27-10-14-29(55-2)15-11-27)28-12-16-30(56-3)17-13-28/h5-17,19-20,22-23,31-33,36-40,52H,18,21,24-25H2,1-4H3,(H,45,50,53)(H,46,51,54)/t31-,32-,33-,36-,37-,38-,39-,40-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 829.88 g/mol, XLogP of 2.56, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170333816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).