(2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane

C57H60N12O14 — CID 159902100

About (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane

(2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane (PubChem CID 159902100) has the molecular formula C57H60N12O14 and a molecular weight of 1137.18 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
• PubChem CID: 159902100
• Molecular Formula: C57H60N12O14
• Molecular Weight: 1137.18 g/mol
• Exact Mass: 1136.44
• IUPAC Name: (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
• SMILES: C.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(NC3CCCCC3)nc21.CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc21
• InChI: InChI=1S/C39H30N6O10.C17H26N6O4.CH4/c1-52-31-30(55-38(49)27-20-12-5-13-21-27)28(22-53-37(48)26-18-10-4-11-19-26)54-36(31)43-23-40-29-32(43)41-39(45(50)51)42-33(29)44(34(46)24-14-6-2-7-15-24)35(47)25-16-8-3-9-17-25;1-26-13-12(25)10(7-24)27-16(13)23-8-19-11-14(18)21-17(22-15(11)23)20-9-5-3-2-4-6-9;/h2-21,23,28,30-31,36H,22H2,1H3;8-10,12-13,16,24-25H,2-7H2,1H3,(H3,18,20,21,22);1H4/t28-,30-,31-,36-;10-,12-,13-,16-;/m11./s1
• InChIKey: NWCCOCLKLFJCEJ-NQEUGQLSSA-N
• XLogP: 6.27
• TPSA: 335.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.18
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?

The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane (CID 159902100) is (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane.

What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?

The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane is C.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(NC3CCCCC3)nc21.CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc21.

What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?

The InChIKey is NWCCOCLKLFJCEJ-NQEUGQLSSA-N. The full InChI is InChI=1S/C39H30N6O10.C17H26N6O4.CH4/c1-52-31-30(55-38(49)27-20-12-5-13-21-27)28(22-53-37(48)26-18-10-4-11-19-26)54-36(31)43-23-40-29-32(43)41-39(45(50)51)42-33(29)44(34(46)24-14-6-2-7-15-24)35(47)25-16-8-3-9-17-25;1-26-13-12(25)10(7-24)27-16(13)23-8-19-11-14(18)21-17(22-15(11)23)20-9-5-3-2-4-6-9;/h2-21,23,28,30-31,36H,22H2,1H3;8-10,12-13,16,24-25H,2-7H2,1H3,(H3,18,20,21,22);1H4/t28-,30-,31-,36-;10-,12-,13-,16-;/m11./s1.

What are the key properties of (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane?

(2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane has a molecular weight of 1137.18 g/mol, XLogP of 6.27, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane is sourced from PubChem (CID 159902100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).