2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate

C63H107N15O20P2S — CID 159327818

About 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate

2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate (PubChem CID 159327818) has the molecular formula C63H107N15O20P2S and a molecular weight of 1488.65 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate
• PubChem CID: 159327818
• Molecular Formula: C63H107N15O20P2S
• Molecular Weight: 1488.65 g/mol
• Exact Mass: 1487.70
• IUPAC Name: 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate
• SMILES: COCCO[C@H]1C(OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.COCCO[C@H]1C(OP(=O)(O)OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.COCCO[C@H]1C(OP(O)(=S)OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C21H36N5O8P.C21H36N5O7PS.C21H35N5O5/c1-20(2,3)10-12-14(33-35(28,29)34-21(4,5)6)15(31-9-8-30-7)18(32-12)26-11-23-13-16(26)24-19(22)25-17(13)27;1-20(2,3)10-12-14(32-34(28,35)33-21(4,5)6)15(30-9-8-29-7)18(31-12)26-11-23-13-16(26)24-19(22)25-17(13)27;1-20(2,3)10-12-14(31-21(4,5)6)15(29-9-8-28-7)18(30-12)26-11-23-13-16(26)24-19(22)25-17(13)27/h11-12,14-15,18H,8-10H2,1-7H3,(H,28,29)(H3,22,24,25,27);11-12,14-15,18H,8-10H2,1-7H3,(H,28,35)(H3,22,24,25,27);11-12,14-15,18H,8-10H2,1-7H3,(H3,22,24,25,27)/t12-,14?,15+,18-;12-,14?,15+,18-,34?;12-,14?,15+,18-/m111/s1
• InChIKey: LEOZGXODJSXHDA-YNCJTDPHSA-N
• XLogP: 7.10
• TPSA: 455.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.65
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate?

The IUPAC name of 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate (CID 159327818) is 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate.

What is the SMILES notation for 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate?

The canonical SMILES for 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate is COCCO[C@H]1C(OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.COCCO[C@H]1C(OP(=O)(O)OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.COCCO[C@H]1C(OP(O)(=S)OC(C)(C)C)[C@@H](CC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate?

The InChIKey is LEOZGXODJSXHDA-YNCJTDPHSA-N. The full InChI is InChI=1S/C21H36N5O8P.C21H36N5O7PS.C21H35N5O5/c1-20(2,3)10-12-14(33-35(28,29)34-21(4,5)6)15(31-9-8-30-7)18(32-12)26-11-23-13-16(26)24-19(22)25-17(13)27;1-20(2,3)10-12-14(32-34(28,35)33-21(4,5)6)15(30-9-8-29-7)18(31-12)26-11-23-13-16(26)24-19(22)25-17(13)27;1-20(2,3)10-12-14(31-21(4,5)6)15(29-9-8-28-7)18(30-12)26-11-23-13-16(26)24-19(22)25-17(13)27/h11-12,14-15,18H,8-10H2,1-7H3,(H,28,29)(H3,22,24,25,27);11-12,14-15,18H,8-10H2,1-7H3,(H,28,35)(H3,22,24,25,27);11-12,14-15,18H,8-10H2,1-7H3,(H3,22,24,25,27)/t12-,14?,15+,18-;12-,14?,15+,18-,34?;12-,14?,15+,18-/m111/s1.

What are the key properties of 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate?

2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate has a molecular weight of 1488.65 g/mol, XLogP of 7.10, 25 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,3S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-1H-purin-6-one;[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropyl)-4-(2-methoxyethoxy)oxolan-3-yl] tert-butyl hydrogen phosphate is sourced from PubChem (CID 159327818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).