7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine

C32H34N6O4 — CID 58013237

About 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine

7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 58013237) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 58013237
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cnc2c(N)nc(N)nn12
• InChI: InChI=1S/C32H34N6O4/c1-32(41-20-24-15-9-4-10-16-24)27(25-17-35-30-29(33)36-31(34)37-38(25)30)42-26(21-39-18-22-11-5-2-6-12-22)28(32)40-19-23-13-7-3-8-14-23/h2-17,26-28H,18-21H2,1H3,(H4,33,34,36,37)/t26-,27+,28-,32+/m1/s1
• InChIKey: LUCJPJXALITLJG-IDSQFFPFSA-N
• XLogP: 4.51
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (CID 58013237) is 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cnc2c(N)nc(N)nn12.

What is the InChIKey of 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is LUCJPJXALITLJG-IDSQFFPFSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-32(41-20-24-15-9-4-10-16-24)27(25-17-35-30-29(33)36-31(34)37-38(25)30)42-26(21-39-18-22-11-5-2-6-12-22)28(32)40-19-23-13-7-3-8-14-23/h2-17,26-28H,18-21H2,1H3,(H4,33,34,36,37)/t26-,27+,28-,32+/m1/s1.

What are the key properties of 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 566.66 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 58013237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).