tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

C200H262ClN29O33Si3 — CID 157372436

IUPACtert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N)ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N=[N+]=[N-])ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[Si](OCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12)(C(C)C)C(C)C.Cl
InChIInChI=1S/C55H74N8O9Si.C55H76N6O9Si.C45H57N7O6Si.C35H35N7O5.C10H19NO4.ClH/c1-34(2)43(60-51(65)71-53(9,10)11)50(64)70-47-42(31-68-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)63(52(66)72-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)61-62-56)48(47)67-33-69-73(35(3)4,36(5)6)37(7)8;1-34(2)43(60-51(63)69-53(9,10)11)50(62)68-47-42(31-66-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)61(52(64)70-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)56)48(47)65-33-67-71(35(3)4,36(5)6)37(7)8;1-29(2)59(30(3)4,31(5)6)57-28-55-41-39(35-25-47-38-37(35)48-27-49-42(38)50-51-46)52(43(54)58-44(7,8)9)36(40(41)53)26-56-45(32-19-13-10-14-20-32,33-21-15-11-16-22-33)34-23-17-12-18-24-34;1-34(2,3)47-33(45)42-26(30(43)31(44)29(42)25-19-37-28-27(25)38-21-39-32(28)40-41-36)20-46-35(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;/h15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,65);15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,63)(H2,56,58,59);10-25,27,29-31,36,39-41,47,53H,26,28H2,1-9H3;4-19,21,26,29-31,37,43-44H,20H2,1-3H3;6-7H,1-5H3,(H,11,14)(H,12,13);1H/t2*42-,43+,46+,47-,48+;36-,39+,40-,41+;26-,29+,30-,31+;7-;/m11110./s1
InChIKeyVXBYBDHIQXTNTR-SCQGARSRSA-N
MW3720.18 g/mol
LogP42.57
Rot. Bonds63

About tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 157372436) has the molecular formula C200H262ClN29O33Si3 and a molecular weight of 3720.18 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
PubChem CID157372436
Molecular FormulaC200H262ClN29O33Si3
Molecular Weight3720.18 g/mol
Exact Mass3716.87
IUPAC Nametert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N)ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N=[N+]=[N-])ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[Si](OCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12)(C(C)C)C(C)C.Cl
InChIInChI=1S/C55H74N8O9Si.C55H76N6O9Si.C45H57N7O6Si.C35H35N7O5.C10H19NO4.ClH/c1-34(2)43(60-51(65)71-53(9,10)11)50(64)70-47-42(31-68-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)63(52(66)72-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)61-62-56)48(47)67-33-69-73(35(3)4,36(5)6)37(7)8;1-34(2)43(60-51(63)69-53(9,10)11)50(62)68-47-42(31-66-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)61(52(64)70-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)56)48(47)65-33-67-71(35(3)4,36(5)6)37(7)8;1-29(2)59(30(3)4,31(5)6)57-28-55-41-39(35-25-47-38-37(35)48-27-49-42(38)50-51-46)52(43(54)58-44(7,8)9)36(40(41)53)26-56-45(32-19-13-10-14-20-32,33-21-15-11-16-22-33)34-23-17-12-18-24-34;1-34(2,3)47-33(45)42-26(30(43)31(44)29(42)25-19-37-28-27(25)38-21-39-32(28)40-41-36)20-46-35(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;/h15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,65);15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,63)(H2,56,58,59);10-25,27,29-31,36,39-41,47,53H,26,28H2,1-9H3;4-19,21,26,29-31,37,43-44H,20H2,1-3H3;6-7H,1-5H3,(H,11,14)(H,12,13);1H/t2*42-,43+,46+,47-,48+;36-,39+,40-,41+;26-,29+,30-,31+;7-;/m11110./s1
InChIKeyVXBYBDHIQXTNTR-SCQGARSRSA-N
XLogP42.57
TPSA814.62 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds63
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003720.18
LogP ≤ 542.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The IUPAC name of tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (CID 157372436) is tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.
What is the SMILES notation for tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The canonical SMILES for tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is CC(C)(C)OC(=O)N1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N)ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](OCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c2c[nH]c3c(N=[N+]=[N-])ncnc23)N(C(=O)OC(C)(C)C)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)[Si](OCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1c1c[nH]c2c(N=[N+]=[N-])ncnc12)(C(C)C)C(C)C.Cl.
What is the InChIKey of tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The InChIKey is VXBYBDHIQXTNTR-SCQGARSRSA-N. The full InChI is InChI=1S/C55H74N8O9Si.C55H76N6O9Si.C45H57N7O6Si.C35H35N7O5.C10H19NO4.ClH/c1-34(2)43(60-51(65)71-53(9,10)11)50(64)70-47-42(31-68-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)63(52(66)72-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)61-62-56)48(47)67-33-69-73(35(3)4,36(5)6)37(7)8;1-34(2)43(60-51(63)69-53(9,10)11)50(62)68-47-42(31-66-55(38-24-18-15-19-25-38,39-26-20-16-21-27-39)40-28-22-17-23-29-40)61(52(64)70-54(12,13)14)46(41-30-57-45-44(41)58-32-59-49(45)56)48(47)65-33-67-71(35(3)4,36(5)6)37(7)8;1-29(2)59(30(3)4,31(5)6)57-28-55-41-39(35-25-47-38-37(35)48-27-49-42(38)50-51-46)52(43(54)58-44(7,8)9)36(40(41)53)26-56-45(32-19-13-10-14-20-32,33-21-15-11-16-22-33)34-23-17-12-18-24-34;1-34(2,3)47-33(45)42-26(30(43)31(44)29(42)25-19-37-28-27(25)38-21-39-32(28)40-41-36)20-46-35(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;/h15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,65);15-30,32,34-37,42-43,46-48,57H,31,33H2,1-14H3,(H,60,63)(H2,56,58,59);10-25,27,29-31,36,39-41,47,53H,26,28H2,1-9H3;4-19,21,26,29-31,37,43-44H,20H2,1-3H3;6-7H,1-5H3,(H,11,14)(H,12,13);1H/t2*42-,43+,46+,47-,48+;36-,39+,40-,41+;26-,29+,30-,31+;7-;/m11110./s1.
What are the key properties of tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 3720.18 g/mol, XLogP of 42.57, 63 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,3S,4R,5R)-2-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-[tri(propan-2-yl)silyloxymethoxy]-5-(trityloxymethyl)pyrrolidine-1-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 157372436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).