2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C70H83F2N20O20P4S2+ — CID 163856519

About 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 163856519) has the molecular formula C70H83F2N20O20P4S2+ and a molecular weight of 1750.58 g/mol. Its IUPAC name is 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 163856519
• Molecular Formula: C70H83F2N20O20P4S2+
• Molecular Weight: 1750.58 g/mol
• Exact Mass: 1749.44
• IUPAC Name: 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)C(=O)Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O[P+](=O)O)c2c(=O)[nH]1.Nc1nc2ncn([C@@H]3O[C@@H]4COP(O)(=S)OCCn5c(nc6cncnc65)COP(=O)(S)O[C@@H]3[C@@H]4F)c2c(=O)[nH]1.[C-]#[N+]CCOP(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)N(C(C)C)C(C)C
• InChI: InChI=1S/C38H45N6O5P.C18H20FN9O8P2S2.C14H17FN5O7P/c1-28(2)44(29(3)4)50(48-23-21-39-5)49-24-22-43-36(42-35-25-40-27-41-37(35)43)26-47-38(30-11-9-8-10-12-30,31-13-17-33(45-6)18-14-31)32-15-19-34(46-7)20-16-32;19-11-9-4-33-37(30,39)32-2-1-27-10(24-8-3-21-6-22-15(8)27)5-34-38(31,40)36-13(11)17(35-9)28-7-23-14-12(28)16(29)26-18(20)25-14;1-5(2)11(22)18-14-17-10-8(12(23)19-14)20(4-16-10)13-9(27-28(24)25)7(15)6(3-21)26-13/h8-20,25,27-29H,21-24,26H2,1-4,6-7H3;3,6-7,9,11,13,17H,1-2,4-5H2,(H,30,39)(H,31,40)(H3,20,25,26,29);4-7,9,13,21H,3H2,1-2H3,(H2-,17,18,19,22,23,24,25)/p+1/t;9-,11-,13-,17-,37?,38?;6-,7-,9-,13-/m.11/s1
• InChIKey: QOXPZJLARHQEPM-OAYWQEMDSA-O
• XLogP: 8.61
• TPSA: 482.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.58
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 163856519) is 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)C(=O)Nc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O[P+](=O)O)c2c(=O)[nH]1.Nc1nc2ncn([C@@H]3O[C@@H]4COP(O)(=S)OCCn5c(nc6cncnc65)COP(=O)(S)O[C@@H]3[C@@H]4F)c2c(=O)[nH]1.[C-]#[N+]CCOP(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)N(C(C)C)C(C)C.

What is the InChIKey of 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is QOXPZJLARHQEPM-OAYWQEMDSA-O. The full InChI is InChI=1S/C38H45N6O5P.C18H20FN9O8P2S2.C14H17FN5O7P/c1-28(2)44(29(3)4)50(48-23-21-39-5)49-24-22-43-36(42-35-25-40-27-41-37(35)43)26-47-38(30-11-9-8-10-12-30,31-13-17-33(45-6)18-14-31)32-15-19-34(46-7)20-16-32;19-11-9-4-33-37(30,39)32-2-1-27-10(24-8-3-21-6-22-15(8)27)5-34-38(31,40)36-13(11)17(35-9)28-7-23-14-12(28)16(29)26-18(20)25-14;1-5(2)11(22)18-14-17-10-8(12(23)19-14)20(4-16-10)13-9(27-28(24)25)7(15)6(3-21)26-13/h8-20,25,27-29H,21-24,26H2,1-4,6-7H3;3,6-7,9,11,13,17H,1-2,4-5H2,(H,30,39)(H,31,40)(H3,20,25,26,29);4-7,9,13,21H,3H2,1-2H3,(H2-,17,18,19,22,23,24,25)/p+1/t;9-,11-,13-,17-,37?,38?;6-,7-,9-,13-/m.11/s1.

What are the key properties of 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1750.58 g/mol, XLogP of 8.61, 25 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-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;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 163856519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).