(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol

C39H64N4O7P2 — CID 170083019

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol (PubChem CID 170083019) has the molecular formula C39H64N4O7P2 and a molecular weight of 762.91 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol
• PubChem CID: 170083019
• Molecular Formula: C39H64N4O7P2
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.43
• IUPAC Name: (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol
• SMILES: [H]P=P(O)(OC[C@@H](CCCCCCCCCCCCCCCCCCC)OCc1ccccc1)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C39H64N4O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32(47-27-31-22-19-18-20-23-31)28-48-52(46,51)49-29-35-36(44)37(45)38(50-35)33-25-26-34-39(40)41-30-42-43(33)34/h18-20,22-23,25-26,30,32,35-38,44-46,51H,2-17,21,24,27-29H2,1H3,(H2,40,41,42)/t32-,35-,36-,37-,38+,52?/m1/s1
• InChIKey: BGBUQFZBKZLXTB-YPYSMEACSA-N
• XLogP: 8.95
• TPSA: 153.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol (CID 170083019) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol is [H]P=P(O)(OC[C@@H](CCCCCCCCCCCCCCCCCCC)OCc1ccccc1)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol?

The InChIKey is BGBUQFZBKZLXTB-YPYSMEACSA-N. The full InChI is InChI=1S/C39H64N4O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-32(47-27-31-22-19-18-20-23-31)28-48-52(46,51)49-29-35-36(44)37(45)38(50-35)33-25-26-34-39(40)41-30-42-43(33)34/h18-20,22-23,25-26,30,32,35-38,44-46,51H,2-17,21,24,27-29H2,1H3,(H2,40,41,42)/t32-,35-,36-,37-,38+,52?/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol?

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol has a molecular weight of 762.91 g/mol, XLogP of 8.95, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[hydroxy-[(2R)-2-phenylmethoxyhenicosoxy]-phosphanylidene-λ5-phosphanyl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 170083019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).