(3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane

C69H80Cl2N10O12S2 — CID 163531854

About (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane

(3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane (PubChem CID 163531854) has the molecular formula C69H80Cl2N10O12S2 and a molecular weight of 1376.50 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane.

Molecular Properties

• Compound Name: (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane
• PubChem CID: 163531854
• Molecular Formula: C69H80Cl2N10O12S2
• Molecular Weight: 1376.50 g/mol
• Exact Mass: 1374.48
• IUPAC Name: (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane
• SMILES: C.C.CSc1nc(N)c2ncc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)n2n1.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)nc(S(C)(=O)=O)nn12.ClCCl
• InChI: InChI=1S/C33H35N5O7S.C33H35N5O5S.CH2Cl2.2CH4/c1-32(44-21-25-16-10-5-11-17-25)28(43-20-24-14-8-4-9-15-24)26(22-42-19-23-12-6-3-7-13-23)45-33(32,39)27-18-35-30-29(34)36-31(37-38(27)30)46(2,40)41;1-32(42-21-25-16-10-5-11-17-25)28(41-20-24-14-8-4-9-15-24)26(22-40-19-23-12-6-3-7-13-23)43-33(32,39)27-18-35-30-29(34)36-31(44-2)37-38(27)30;2-1-3;;/h3-18,26,28,39H,19-22H2,1-2H3,(H2,34,36,37);3-18,26,28,39H,19-22H2,1-2H3,(H2,34,36,37);1H2;2*1H4/t2*26-,28-,32-,33?;;;/m11.../s1
• InChIKey: DTQVVJXREPTIHM-DJXCMXBJSA-N
• XLogP: 10.88
• TPSA: 286.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.50
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane?

The IUPAC name of (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane (CID 163531854) is (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane.

What is the SMILES notation for (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane?

The canonical SMILES for (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane is C.C.CSc1nc(N)c2ncc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)n2n1.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)nc(S(C)(=O)=O)nn12.ClCCl.

What is the InChIKey of (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane?

The InChIKey is DTQVVJXREPTIHM-DJXCMXBJSA-N. The full InChI is InChI=1S/C33H35N5O7S.C33H35N5O5S.CH2Cl2.2CH4/c1-32(44-21-25-16-10-5-11-17-25)28(43-20-24-14-8-4-9-15-24)26(22-42-19-23-12-6-3-7-13-23)45-33(32,39)27-18-35-30-29(34)36-31(37-38(27)30)46(2,40)41;1-32(42-21-25-16-10-5-11-17-25)28(41-20-24-14-8-4-9-15-24)26(22-40-19-23-12-6-3-7-13-23)43-33(32,39)27-18-35-30-29(34)36-31(44-2)37-38(27)30;2-1-3;;/h3-18,26,28,39H,19-22H2,1-2H3,(H2,34,36,37);3-18,26,28,39H,19-22H2,1-2H3,(H2,34,36,37);1H2;2*1H4/t2*26-,28-,32-,33?;;;/m11.../s1.

What are the key properties of (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane?

(3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane has a molecular weight of 1376.50 g/mol, XLogP of 10.88, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane is sourced from PubChem (CID 163531854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).