2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C61H78FN16O14P3S2 — CID 163694616

About 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 163694616) has the molecular formula C61H78FN16O14P3S2 and a molecular weight of 1435.45 g/mol. Its IUPAC name is 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 163694616
• Molecular Formula: C61H78FN16O14P3S2
• Molecular Weight: 1435.45 g/mol
• Exact Mass: 1434.45
• IUPAC Name: 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
• SMILES: C[C@H](O)CN.C[C@H]1Cn2c(nc3cncnc32)COP(O)(=S)O[C@@H]2[C@H](F)[C@@H](COP(=O)(S)O1)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.[C-]#[N+]CCOP(O[C@@H](C)Cn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)N(C(C)C)C(C)C
• InChI: InChI=1S/C39H47N6O5P.C19H22FN9O8P2S2.C3H9NO/c1-28(2)45(29(3)4)51(49-23-22-40-6)50-30(5)25-44-37(43-36-24-41-27-42-38(36)44)26-48-39(31-12-10-9-11-13-31,32-14-18-34(46-7)19-15-32)33-16-20-35(47-8)21-17-33;1-8-3-28-11(25-9-2-22-6-23-15(9)28)5-34-39(32,41)37-14-12(20)10(4-33-38(31,40)36-8)35-18(14)29-7-24-13-16(29)26-19(21)27-17(13)30;1-3(5)2-4/h9-21,24,27-30H,22-23,25-26H2,1-5,7-8H3;2,6-8,10,12,14,18H,3-5H2,1H3,(H,31,40)(H,32,41)(H3,21,26,27,30);3,5H,2,4H2,1H3/t30-,51?;8-,10+,12+,14+,18+,38?,39?;3-/m000/s1
• InChIKey: JVWIEJGHHCCTEU-RWBYQXBESA-N
• XLogP: 8.73
• TPSA: 360.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.45
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 163694616) is 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is C[C@H](O)CN.C[C@H]1Cn2c(nc3cncnc32)COP(O)(=S)O[C@@H]2[C@H](F)[C@@H](COP(=O)(S)O1)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.[C-]#[N+]CCOP(O[C@@H](C)Cn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)N(C(C)C)C(C)C.

What is the InChIKey of 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is JVWIEJGHHCCTEU-RWBYQXBESA-N. The full InChI is InChI=1S/C39H47N6O5P.C19H22FN9O8P2S2.C3H9NO/c1-28(2)45(29(3)4)51(49-23-22-40-6)50-30(5)25-44-37(43-36-24-41-27-42-38(36)44)26-48-39(31-12-10-9-11-13-31,32-14-18-34(46-7)19-15-32)33-16-20-35(47-8)21-17-33;1-8-3-28-11(25-9-2-22-6-23-15(9)28)5-34-39(32,41)37-14-12(20)10(4-33-38(31,40)36-8)35-18(14)29-7-24-13-16(29)26-19(21)27-17(13)30;1-3(5)2-4/h9-21,24,27-30H,22-23,25-26H2,1-5,7-8H3;2,6-8,10,12,14,18H,3-5H2,1H3,(H,31,40)(H,32,41)(H3,21,26,27,30);3,5H,2,4H2,1H3/t30-,51?;8-,10+,12+,14+,18+,38?,39?;3-/m000/s1.

What are the key properties of 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?

2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 1435.45 g/mol, XLogP of 8.73, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,16S,21R,23R,24R)-24-fluoro-3-hydroxy-16-methyl-18-oxo-18-sulfanyl-3-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;(2S)-1-aminopropan-2-ol;N-[[(2S)-1-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-2-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 163694616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).