[[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H32N6O14P2S — CID 176612981

About [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612981) has the molecular formula C19H32N6O14P2S and a molecular weight of 662.51 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612981
• Molecular Formula: C19H32N6O14P2S
• Molecular Weight: 662.51 g/mol
• Exact Mass: 662.12
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CN(C)[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1c1cnc2c(N)ncnn12
• InChI: InChI=1S/C19H32N6O14P2S/c1-24(2)10-11(28)9(36-15(10)7-3-21-18-17(20)22-6-23-25(7)18)5-35-41(34,42)39-40(32,33)38-19-14(31)12(29)13(30)16(37-19)8(27)4-26/h3,6,8-16,19,26-31H,4-5H2,1-2H3,(H,32,33)(H,34,42)(H2,20,22,23)/t8-,9+,10+,11+,12?,13?,14?,15-,16?,19?,41?/m0/s1
• InChIKey: AWZJTBYCFUGIRN-LAKWQRCPSA-N
• XLogP: -4.03
• TPSA: 297.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.51
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612981) is [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CN(C)[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1c1cnc2c(N)ncnn12.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is AWZJTBYCFUGIRN-LAKWQRCPSA-N. The full InChI is InChI=1S/C19H32N6O14P2S/c1-24(2)10-11(28)9(36-15(10)7-3-21-18-17(20)22-6-23-25(7)18)5-35-41(34,42)39-40(32,33)38-19-14(31)12(29)13(30)16(37-19)8(27)4-26/h3,6,8-16,19,26-31H,4-5H2,1-2H3,(H,32,33)(H,34,42)(H2,20,22,23)/t8-,9+,10+,11+,12?,13?,14?,15-,16?,19?,41?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 662.51 g/mol, XLogP of -4.03, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).