(2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate

C63H47F6N11O16 — CID 158425616

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

(2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 158425616) has the molecular formula C63H47F6N11O16 and a molecular weight of 1328.12 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 158425616
• Molecular Formula: C63H47F6N11O16
• Molecular Weight: 1328.12 g/mol
• Exact Mass: 1327.31
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate
• SMILES: Nc1nc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.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
• InChI: InChI=1S/C45H32N6O11.C18H15F6N5O5/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;19-17(20,21)6-1-7(18(22,23)24)3-8(2-6)33-16-27-13(25)10-14(28-16)29(5-26-10)15-12(32)11(31)9(4-30)34-15/h1-25,27,33,35-36,41H,26H2;1-3,5,9,11-12,15,30-32H,4H2,(H2,25,27,28)/t33-,35-,36-,41-;9-,11-,12-,15-/m11/s1
• InChIKey: HAZYKHPURWJOLR-GEKVHYDSSA-N
• XLogP: 8.28
• TPSA: 361.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.12
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate (CID 158425616) is (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate is Nc1nc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.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.

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

The InChIKey is HAZYKHPURWJOLR-GEKVHYDSSA-N. The full InChI is InChI=1S/C45H32N6O11.C18H15F6N5O5/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;19-17(20,21)6-1-7(18(22,23)24)3-8(2-6)33-16-27-13(25)10-14(28-16)29(5-26-10)15-12(32)11(31)9(4-30)34-15/h1-25,27,33,35-36,41H,26H2;1-3,5,9,11-12,15,30-32H,4H2,(H2,25,27,28)/t33-,35-,36-,41-;9-,11-,12-,15-/m11/s1.

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

(2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 1328.12 g/mol, XLogP of 8.28, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-2-[3,5-bis(trifluoromethyl)phenoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 158425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).