propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C110H139Cl5F5N26O40P5 — CID 157303551

IUPACpropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl
InChIInChI=1S/C24H31ClFN6O8P.C22H28ClFN7O7P.C22H27ClFN6O8P.C21H27ClFN4O8P.C21H26ClFN3O9P/c1-5-36-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(39-22)11-37-41(35,40-15-9-7-6-8-10-15)31-14(4)21(34)38-13(2)3;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(23,24)20(37-14)31-10-27-15-17(25)28-21(26)29-18(15)31;1-11(2)36-19(33)12(3)29-39(34,38-13-7-5-4-6-8-13)35-9-14-16(31)22(23,24)20(37-14)30-10-26-15-17(30)27-21(25)28-18(15)32;1-12(2)33-18(29)13(3)26-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)27-10-9-16(24)25-20(27)30;1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,35)(H2,27,29,30);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H4,25,26,28,29);4-8,10-12,14,16,20,31H,9H2,1-3H3,(H,29,34)(H3,25,27,28,32);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,26,31)(H2,24,25,30);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t14?,16-,18-,22-,24-,41?;2*12?,14-,16-,20-,22-,39?;2*13?,15-,17-,19-,21+,36?/m11111/s1
InChIKeyBCEJZUFZNGQZNL-FJOHJEAOSA-N
MW2892.59 g/mol
LogP11.34
Rot. Bonds52

About propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157303551) has the molecular formula C110H139Cl5F5N26O40P5 and a molecular weight of 2892.59 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID157303551
Molecular FormulaC110H139Cl5F5N26O40P5
Molecular Weight2892.59 g/mol
Exact Mass2888.67
IUPAC Namepropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl
InChIInChI=1S/C24H31ClFN6O8P.C22H28ClFN7O7P.C22H27ClFN6O8P.C21H27ClFN4O8P.C21H26ClFN3O9P/c1-5-36-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(39-22)11-37-41(35,40-15-9-7-6-8-10-15)31-14(4)21(34)38-13(2)3;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(23,24)20(37-14)31-10-27-15-17(25)28-21(26)29-18(15)31;1-11(2)36-19(33)12(3)29-39(34,38-13-7-5-4-6-8-13)35-9-14-16(31)22(23,24)20(37-14)30-10-26-15-17(30)27-21(25)28-18(15)32;1-12(2)33-18(29)13(3)26-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)27-10-9-16(24)25-20(27)30;1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,35)(H2,27,29,30);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H4,25,26,28,29);4-8,10-12,14,16,20,31H,9H2,1-3H3,(H,29,34)(H3,25,27,28,32);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,26,31)(H2,24,25,30);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t14?,16-,18-,22-,24-,41?;2*12?,14-,16-,20-,22-,39?;2*13?,15-,17-,19-,21+,36?/m11111/s1
InChIKeyBCEJZUFZNGQZNL-FJOHJEAOSA-N
XLogP11.34
TPSA896.45 Ų
H-Bond Donors17
H-Bond Acceptors59
Rotatable Bonds52
Heavy Atoms191
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002892.59
LogP ≤ 511.34
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157303551) is propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl.
What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BCEJZUFZNGQZNL-FJOHJEAOSA-N. The full InChI is InChI=1S/C24H31ClFN6O8P.C22H28ClFN7O7P.C22H27ClFN6O8P.C21H27ClFN4O8P.C21H26ClFN3O9P/c1-5-36-20-17-19(29-23(27)30-20)32(12-28-17)22-24(25,26)18(33)16(39-22)11-37-41(35,40-15-9-7-6-8-10-15)31-14(4)21(34)38-13(2)3;1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(23,24)20(37-14)31-10-27-15-17(25)28-21(26)29-18(15)31;1-11(2)36-19(33)12(3)29-39(34,38-13-7-5-4-6-8-13)35-9-14-16(31)22(23,24)20(37-14)30-10-26-15-17(30)27-21(25)28-18(15)32;1-12(2)33-18(29)13(3)26-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)27-10-9-16(24)25-20(27)30;1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h6-10,12-14,16,18,22,33H,5,11H2,1-4H3,(H,31,35)(H2,27,29,30);4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H4,25,26,28,29);4-8,10-12,14,16,20,31H,9H2,1-3H3,(H,29,34)(H3,25,27,28,32);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,26,31)(H2,24,25,30);4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t14?,16-,18-,22-,24-,41?;2*12?,14-,16-,20-,22-,39?;2*13?,15-,17-,19-,21+,36?/m11111/s1.
What are the key properties of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2892.59 g/mol, XLogP of 11.34, 52 rotatable bonds, 17 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157303551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).