(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine

C45H56N10O8 — CID 157239005

About (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine

(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 157239005) has the molecular formula C45H56N10O8 and a molecular weight of 865.01 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 157239005
• Molecular Formula: C45H56N10O8
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.43
• IUPAC Name: (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C.C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)ncnn12.C[C@]1(OCc2ccccc2)C(c2cnc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C32H33N5O4.C11H15N5O4.2CH4/c1-32(40-20-25-15-9-4-10-16-25)28(26-17-34-31-30(33)35-22-36-37(26)31)41-27(21-38-18-23-11-5-2-6-12-23)29(32)39-19-24-13-7-3-8-14-24;1-11(19)7(18)6(3-17)20-8(11)5-2-13-10-9(12)14-4-15-16(5)10;;/h2-17,22,27-29H,18-21H2,1H3,(H2,33,35,36);2,4,6-8,17-19H,3H2,1H3,(H2,12,14,15);2*1H4/t27-,28?,29-,32+;6-,7-,8+,11-;;/m11../s1
• InChIKey: AUZGBAKZWJITHX-JDWDVHHMSA-N
• XLogP: 4.45
• TPSA: 245.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 157239005) is (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is C.C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)ncnn12.C[C@]1(OCc2ccccc2)C(c2cnc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is AUZGBAKZWJITHX-JDWDVHHMSA-N. The full InChI is InChI=1S/C32H33N5O4.C11H15N5O4.2CH4/c1-32(40-20-25-15-9-4-10-16-25)28(26-17-34-31-30(33)35-22-36-37(26)31)41-27(21-38-18-23-11-5-2-6-12-23)29(32)39-19-24-13-7-3-8-14-24;1-11(19)7(18)6(3-17)20-8(11)5-2-13-10-9(12)14-4-15-16(5)10;;/h2-17,22,27-29H,18-21H2,1H3,(H2,33,35,36);2,4,6-8,17-19H,3H2,1H3,(H2,12,14,15);2*1H4/t27-,28?,29-,32+;6-,7-,8+,11-;;/m11../s1.

What are the key properties of (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?

(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 865.01 g/mol, XLogP of 4.45, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 157239005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).