(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C111H139N32O18P — CID 163665917

IUPAC(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.CC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@]1(CC)CN2C(=O)NC(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C32H44N9O5P.C24H29N7O3.C23H27N7O4.C20H22N6O2.C12H17N3O4/c1-9-32-17-39(31(43)37-20(2)3)25(26(32)46-47(44-16-15-33-8)41(21(4)5)22(6)7)30(45-32)40-19-36-24-27(34-18-35-28(24)40)38-29(42)23-13-11-10-12-14-23;1-5-24-11-30(23(33)28-14(2)3)18(15(24)4)22(34-24)31-13-27-17-19(25-12-26-20(17)31)29-21(32)16-9-7-6-8-10-16;1-4-23-10-29(22(33)27-13(2)3)16(17(23)31)21(34-23)30-12-26-15-18(24-11-25-19(15)30)28-20(32)14-8-6-5-7-9-14;1-3-20-9-21-14(12(20)2)19(28-20)26-11-24-15-16(22-10-23-17(15)26)25-18(27)13-7-5-4-6-8-13;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,18-22,25-26,30H,9,15-17H2,1-7H3,(H,37,43)(H,34,35,38,42);6-10,12-15,18,22H,5,11H2,1-4H3,(H,28,33)(H,25,26,29,32);5-9,11-13,16-17,21,31H,4,10H2,1-3H3,(H,27,33)(H,24,25,28,32);4-8,10-12,14,19,21H,3,9H2,1-2H3,(H,22,23,25,27);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t25-,26+,30-,32+,47?;15-,18+,22+,24-;16-,17+,21-,23+;12-,14+,19+,20-;7-,8+,10-,12+/m10101/s1
InChIKeyIYKUXSIDMOAIGZ-YAFZSIOKSA-N
MW2240.51 g/mol
LogP11.56
Rot. Bonds29

About (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 163665917) has the molecular formula C111H139N32O18P and a molecular weight of 2240.51 g/mol. Its IUPAC name is (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID163665917
Molecular FormulaC111H139N32O18P
Molecular Weight2240.51 g/mol
Exact Mass2239.07
IUPAC Name(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESCC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.CC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@]1(CC)CN2C(=O)NC(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C32H44N9O5P.C24H29N7O3.C23H27N7O4.C20H22N6O2.C12H17N3O4/c1-9-32-17-39(31(43)37-20(2)3)25(26(32)46-47(44-16-15-33-8)41(21(4)5)22(6)7)30(45-32)40-19-36-24-27(34-18-35-28(24)40)38-29(42)23-13-11-10-12-14-23;1-5-24-11-30(23(33)28-14(2)3)18(15(24)4)22(34-24)31-13-27-17-19(25-12-26-20(17)31)29-21(32)16-9-7-6-8-10-16;1-4-23-10-29(22(33)27-13(2)3)16(17(23)31)21(34-23)30-12-26-15-18(24-11-25-19(15)30)28-20(32)14-8-6-5-7-9-14;1-3-20-9-21-14(12(20)2)19(28-20)26-11-24-15-16(22-10-23-17(15)26)25-18(27)13-7-5-4-6-8-13;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,18-22,25-26,30H,9,15-17H2,1-7H3,(H,37,43)(H,34,35,38,42);6-10,12-15,18,22H,5,11H2,1-4H3,(H,28,33)(H,25,26,29,32);5-9,11-13,16-17,21,31H,4,10H2,1-3H3,(H,27,33)(H,24,25,28,32);4-8,10-12,14,19,21H,3,9H2,1-2H3,(H,22,23,25,27);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t25-,26+,30-,32+,47?;15-,18+,22+,24-;16-,17+,21-,23+;12-,14+,19+,20-;7-,8+,10-,12+/m10101/s1
InChIKeyIYKUXSIDMOAIGZ-YAFZSIOKSA-N
XLogP11.56
TPSA579.41 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002240.51
LogP ≤ 511.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 163665917) is (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is CC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.CC[C@@]12CN(C(=O)NC(C)C)[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2O.CC[C@@]12CN[C@@H]([C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@@H]2C.[C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@]1(CC)CN2C(=O)NC(C)C)N(C(C)C)C(C)C.
What is the InChIKey of (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is IYKUXSIDMOAIGZ-YAFZSIOKSA-N. The full InChI is InChI=1S/C32H44N9O5P.C24H29N7O3.C23H27N7O4.C20H22N6O2.C12H17N3O4/c1-9-32-17-39(31(43)37-20(2)3)25(26(32)46-47(44-16-15-33-8)41(21(4)5)22(6)7)30(45-32)40-19-36-24-27(34-18-35-28(24)40)38-29(42)23-13-11-10-12-14-23;1-5-24-11-30(23(33)28-14(2)3)18(15(24)4)22(34-24)31-13-27-17-19(25-12-26-20(17)31)29-21(32)16-9-7-6-8-10-16;1-4-23-10-29(22(33)27-13(2)3)16(17(23)31)21(34-23)30-12-26-15-18(24-11-25-19(15)30)28-20(32)14-8-6-5-7-9-14;1-3-20-9-21-14(12(20)2)19(28-20)26-11-24-15-16(22-10-23-17(15)26)25-18(27)13-7-5-4-6-8-13;1-3-12-5-13-7(8(12)16)10(19-12)15-4-6(2)9(17)14-11(15)18/h10-14,18-22,25-26,30H,9,15-17H2,1-7H3,(H,37,43)(H,34,35,38,42);6-10,12-15,18,22H,5,11H2,1-4H3,(H,28,33)(H,25,26,29,32);5-9,11-13,16-17,21,31H,4,10H2,1-3H3,(H,27,33)(H,24,25,28,32);4-8,10-12,14,19,21H,3,9H2,1-2H3,(H,22,23,25,27);4,7-8,10,13,16H,3,5H2,1-2H3,(H,14,17,18)/t25-,26+,30-,32+,47?;15-,18+,22+,24-;16-,17+,21-,23+;12-,14+,19+,20-;7-,8+,10-,12+/m10101/s1.
What are the key properties of (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 2240.51 g/mol, XLogP of 11.56, 29 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-hydroxy-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-7-methyl-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[9-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 163665917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).