(2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate

C120H97ClF5N21O30 — CID 157353582

About (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate

(2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 157353582) has the molecular formula C120H97ClF5N21O30 and a molecular weight of 2443.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 157353582
• Molecular Formula: C120H97ClF5N21O30
• Molecular Weight: 2443.66 g/mol
• Exact Mass: 2441.63
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: Nc1nc(OCC(F)(F)C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(Cl)c1ccccc1.O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc([N+](=O)[O-])nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H32N6O11.C45H33N5O9.C13H14F5N5O5.C10H13N5O4.C7H5ClO/c52-39(28-16-6-1-7-17-28)50(40(53)29-18-8-2-9-19-29)38-34-37(47-45(48-38)51(57)58)49(27-46-34)41-36(62-44(56)32-24-14-5-15-25-32)35(61-43(55)31-22-12-4-13-23-31)33(60-41)26-59-42(54)30-20-10-3-11-21-30;51-40(29-16-6-1-7-17-29)50(41(52)30-18-8-2-9-19-30)39-35-38(46-27-47-39)49(28-48-35)42-37(59-45(55)33-24-14-5-15-25-33)36(58-44(54)32-22-12-4-13-23-32)34(57-42)26-56-43(53)31-20-10-3-11-21-31;14-12(15,13(16,17)18)2-27-11-21-8(19)5-9(22-11)23(3-20-5)10-7(26)6(25)4(1-24)28-10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;8-7(9)6-4-2-1-3-5-6/h1-25,27,33,35-36,41H,26H2;1-25,27-28,34,36-37,42H,26H2;3-4,6-7,10,24-26H,1-2H2,(H2,19,21,22);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1-5H/t33-,35-,36-,41-;34-,36-,37-,42-;2*4-,6-,7-,10-;/m1111./s1
• InChIKey: BHUXEWPGWMDAGS-KBLHBGJLSA-N
• XLogP: 12.63
• TPSA: 686.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.66
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (CID 157353582) is (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is Nc1nc(OCC(F)(F)C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(Cl)c1ccccc1.O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc([N+](=O)[O-])nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.O=C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is BHUXEWPGWMDAGS-KBLHBGJLSA-N. The full InChI is InChI=1S/C45H32N6O11.C45H33N5O9.C13H14F5N5O5.C10H13N5O4.C7H5ClO/c52-39(28-16-6-1-7-17-28)50(40(53)29-18-8-2-9-19-29)38-34-37(47-45(48-38)51(57)58)49(27-46-34)41-36(62-44(56)32-24-14-5-15-25-32)35(61-43(55)31-22-12-4-13-23-31)33(60-41)26-59-42(54)30-20-10-3-11-21-30;51-40(29-16-6-1-7-17-29)50(41(52)30-18-8-2-9-19-30)39-35-38(46-27-47-39)49(28-48-35)42-37(59-45(55)33-24-14-5-15-25-33)36(58-44(54)32-22-12-4-13-23-32)34(57-42)26-56-43(53)31-20-10-3-11-21-31;14-12(15,13(16,17)18)2-27-11-21-8(19)5-9(22-11)23(3-20-5)10-7(26)6(25)4(1-24)28-10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;8-7(9)6-4-2-1-3-5-6/h1-25,27,33,35-36,41H,26H2;1-25,27-28,34,36-37,42H,26H2;3-4,6-7,10,24-26H,1-2H2,(H2,19,21,22);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1-5H/t33-,35-,36-,41-;34-,36-,37-,42-;2*4-,6-,7-,10-;/m1111./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?

(2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 2443.66 g/mol, XLogP of 12.63, 31 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-(2,2,3,3,3-pentafluoropropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;benzoyl chloride;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 157353582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).