2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one

C32H31N3O6 — CID 102089076

About 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one

2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one (PubChem CID 102089076) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one
• PubChem CID: 102089076
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](C#Cc3cnc(N)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H31N3O6/c1-38-25-14-9-23(10-15-25)32(22-6-4-3-5-7-22,24-11-16-26(39-2)17-12-24)40-20-29-28(36)18-27(41-29)13-8-21-19-34-31(33)35-30(21)37/h3-7,9-12,14-17,19,27-29,36H,18,20H2,1-2H3,(H3,33,34,35,37)/t27-,28-,29+/m0/s1
• InChIKey: SKJILPGYOHPWDA-YTCPBCGMSA-N
• XLogP: 3.25
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one (CID 102089076) is 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](C#Cc3cnc(N)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one?

The InChIKey is SKJILPGYOHPWDA-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-38-25-14-9-23(10-15-25)32(22-6-4-3-5-7-22,24-11-16-26(39-2)17-12-24)40-20-29-28(36)18-27(41-29)13-8-21-19-34-31(33)35-30(21)37/h3-7,9-12,14-17,19,27-29,36H,18,20H2,1-2H3,(H3,33,34,35,37)/t27-,28-,29+/m0/s1.

What are the key properties of 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one?

2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one has a molecular weight of 553.62 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 102089076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).