tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate

C75H63N9O22P4 — CID 134327689

About tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate

tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate (PubChem CID 134327689) has the molecular formula C75H63N9O22P4 and a molecular weight of 1566.27 g/mol. Its IUPAC name is tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate.

Molecular Properties

• Compound Name: tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate
• PubChem CID: 134327689
• Molecular Formula: C75H63N9O22P4
• Molecular Weight: 1566.27 g/mol
• Exact Mass: 1565.30
• IUPAC Name: tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate
• SMILES: O=P(O)(O)Oc1cccc(-c2cn3c(OCOP(=O)(OCOc4c(Cc5ccco5)nc5c(Cc6ccccc6)nc(-c6cccc(OP(=O)(O)O)c6)cn45)OCOc4c(Cc5ccco5)nc5c(Cc6ccccc6)nc(-c6cccc(OP(=O)(O)O)c6)cn45)c(Cc4ccco4)nc3c(Cc3ccccc3)n2)c1
• InChI: InChI=1S/C75H63N9O22P4/c85-107(86,87)104-58-25-10-22-52(37-58)67-43-82-70(61(76-67)34-49-16-4-1-5-17-49)79-64(40-55-28-13-31-95-55)73(82)98-46-101-110(94,102-47-99-74-65(41-56-29-14-32-96-56)80-71-62(35-50-18-6-2-7-19-50)77-68(44-83(71)74)53-23-11-26-59(38-53)105-108(88,89)90)103-48-100-75-66(42-57-30-15-33-97-57)81-72-63(36-51-20-8-3-9-21-51)78-69(45-84(72)75)54-24-12-27-60(39-54)106-109(91,92)93/h1-33,37-39,43-45H,34-36,40-42,46-48H2,(H2,85,86,87)(H2,88,89,90)(H2,91,92,93)
• InChIKey: QXEWLZWRZATCKC-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 402.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.27
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate?

The IUPAC name of tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate (CID 134327689) is tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate.

What is the SMILES notation for tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate?

The canonical SMILES for tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate is O=P(O)(O)Oc1cccc(-c2cn3c(OCOP(=O)(OCOc4c(Cc5ccco5)nc5c(Cc6ccccc6)nc(-c6cccc(OP(=O)(O)O)c6)cn45)OCOc4c(Cc5ccco5)nc5c(Cc6ccccc6)nc(-c6cccc(OP(=O)(O)O)c6)cn45)c(Cc4ccco4)nc3c(Cc3ccccc3)n2)c1.

What is the InChIKey of tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate?

The InChIKey is QXEWLZWRZATCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H63N9O22P4/c85-107(86,87)104-58-25-10-22-52(37-58)67-43-82-70(61(76-67)34-49-16-4-1-5-17-49)79-64(40-55-28-13-31-95-55)73(82)98-46-101-110(94,102-47-99-74-65(41-56-29-14-32-96-56)80-71-62(35-50-18-6-2-7-19-50)77-68(44-83(71)74)53-23-11-26-59(38-53)105-108(88,89)90)103-48-100-75-66(42-57-30-15-33-97-57)81-72-63(36-51-20-8-3-9-21-51)78-69(45-84(72)75)54-24-12-27-60(39-54)106-109(91,92)93/h1-33,37-39,43-45H,34-36,40-42,46-48H2,(H2,85,86,87)(H2,88,89,90)(H2,91,92,93).

What are the key properties of tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate?

tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate has a molecular weight of 1566.27 g/mol, XLogP of 14.12, 33 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[8-benzyl-2-(furan-2-ylmethyl)-6-(3-phosphonooxyphenyl)imidazo[1,2-a]pyrazin-3-yl]oxymethyl] phosphate is sourced from PubChem (CID 134327689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).