[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate

C23H37F3N8O13P2 — CID 46876560

About [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 46876560) has the molecular formula C23H37F3N8O13P2 and a molecular weight of 752.53 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• PubChem CID: 46876560
• Molecular Formula: C23H37F3N8O13P2
• Molecular Weight: 752.53 g/mol
• Exact Mass: 752.19
• IUPAC Name: [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1nc(NCCCCCCNC(=O)C(F)(F)F)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H37F3N8O13P2/c24-23(25,26)21(39)28-5-3-1-2-4-6-29-22-33-14-18(27)31-10-32-19(14)34(22)20-17(38)16(37)13(46-20)9-45-49(42,43)47-48(40,41)44-8-11-15(36)12(35)7-30-11/h10-13,15-17,20,30,35-38H,1-9H2,(H,28,39)(H,29,33)(H,40,41)(H,42,43)(H2,27,31,32)/t11-,12+,13-,15-,16-,17-,20?/m1/s1
• InChIKey: HHZOMQGYOKNQPJ-MNQLWPOXSA-N
• XLogP: -1.38
• TPSA: 315.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.53
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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 [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 46876560) is [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1nc(NCCCCCCNC(=O)C(F)(F)F)n2C1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is HHZOMQGYOKNQPJ-MNQLWPOXSA-N. The full InChI is InChI=1S/C23H37F3N8O13P2/c24-23(25,26)21(39)28-5-3-1-2-4-6-29-22-33-14-18(27)31-10-32-19(14)34(22)20-17(38)16(37)13(46-20)9-45-49(42,43)47-48(40,41)44-8-11-15(36)12(35)7-30-11/h10-13,15-17,20,30,35-38H,1-9H2,(H,28,39)(H,29,33)(H,40,41)(H,42,43)(H2,27,31,32)/t11-,12+,13-,15-,16-,17-,20?/m1/s1.

What are the key properties of [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 752.53 g/mol, XLogP of -1.38, 17 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 46876560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).