[(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide

C78H105BrCl3FN24O15 — CID 161276388

About [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide

[(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide (PubChem CID 161276388) has the molecular formula C78H105BrCl3FN24O15 and a molecular weight of 1824.11 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide
• PubChem CID: 161276388
• Molecular Formula: C78H105BrCl3FN24O15
• Molecular Weight: 1824.11 g/mol
• Exact Mass: 1820.64
• IUPAC Name: [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide
• SMILES: CCCCBr.CCCCn1c(=O)[nH]c2nc(N)nc(Cl)c21.CCCCn1c(=O)[nH]c2nc(N)nc(OC)c21.CCCCn1c(=O)[nH]c2nc(NC(C)=O)nc(OC)c21.CCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(Cl)c21.CC[C@H](C)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F.COc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)cc1
• InChI: InChI=1S/C17H20ClN5O2.C14H13ClN4O2.C12H19FO5.C12H17N5O3.C10H15N5O2.C9H12ClN5O.C4H9Br/c1-3-4-9-22-13-14(18)20-16(19)21-15(13)23(17(22)24)10-11-5-7-12(25-2)8-6-11;1-21-9-4-2-8(3-5-9)7-19-11(20)6-10-12(15)17-14(16)18-13(10)19;1-5-6(2)10-9(13)11(16-7(3)14)12(18-10)17-8(4)15;1-4-5-6-17-8-9(15-12(17)19)14-11(13-7(2)18)16-10(8)20-3;1-3-4-5-15-6-7(13-10(15)16)12-9(11)14-8(6)17-2;1-2-3-4-15-5-6(10)12-8(11)13-7(5)14-9(15)16;1-2-3-4-5/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,21);2-5H,6-7H2,1H3,(H2,16,17,18);6,9-12H,5H2,1-4H3;4-6H2,1-3H3,(H2,13,14,15,16,18,19);3-5H2,1-2H3,(H3,11,12,13,14,16);2-4H2,1H3,(H3,11,12,13,14,16);2-4H2,1H3/t;;6-,9-,10+,11+,12-;;;;/m..0..../s1
• InChIKey: VEMMJVKZNNQSDR-GKDMZVTFSA-N
• XLogP: 10.82
• TPSA: 521.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.11
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide?

The IUPAC name of [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide (CID 161276388) is [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide.

What is the SMILES notation for [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide?

The canonical SMILES for [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide is CCCCBr.CCCCn1c(=O)[nH]c2nc(N)nc(Cl)c21.CCCCn1c(=O)[nH]c2nc(N)nc(OC)c21.CCCCn1c(=O)[nH]c2nc(NC(C)=O)nc(OC)c21.CCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(Cl)c21.CC[C@H](C)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1F.COc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)cc1.

What is the InChIKey of [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide?

The InChIKey is VEMMJVKZNNQSDR-GKDMZVTFSA-N. The full InChI is InChI=1S/C17H20ClN5O2.C14H13ClN4O2.C12H19FO5.C12H17N5O3.C10H15N5O2.C9H12ClN5O.C4H9Br/c1-3-4-9-22-13-14(18)20-16(19)21-15(13)23(17(22)24)10-11-5-7-12(25-2)8-6-11;1-21-9-4-2-8(3-5-9)7-19-11(20)6-10-12(15)17-14(16)18-13(10)19;1-5-6(2)10-9(13)11(16-7(3)14)12(18-10)17-8(4)15;1-4-5-6-17-8-9(15-12(17)19)14-11(13-7(2)18)16-10(8)20-3;1-3-4-5-15-6-7(13-10(15)16)12-9(11)14-8(6)17-2;1-2-3-4-15-5-6(10)12-8(11)13-7(5)14-9(15)16;1-2-3-4-5/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,21);2-5H,6-7H2,1H3,(H2,16,17,18);6,9-12H,5H2,1-4H3;4-6H2,1-3H3,(H2,13,14,15,16,18,19);3-5H2,1-2H3,(H3,11,12,13,14,16);2-4H2,1H3,(H3,11,12,13,14,16);2-4H2,1H3/t;;6-,9-,10+,11+,12-;;;;/m..0..../s1.

What are the key properties of [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide?

[(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide has a molecular weight of 1824.11 g/mol, XLogP of 10.82, 27 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-2-acetyloxy-5-[(2S)-butan-2-yl]-4-fluorooxolan-3-yl] acetate;2-amino-7-butyl-6-chloro-9-[(4-methoxyphenyl)methyl]purin-8-one;2-amino-7-butyl-6-chloro-9H-purin-8-one;2-amino-7-butyl-6-methoxy-9H-purin-8-one;2-amino-4-chloro-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;1-bromobutane;N-(7-butyl-6-methoxy-8-oxo-9H-purin-2-yl)acetamide is sourced from PubChem (CID 161276388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).