(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride

C142H172ClN23O18S6 — CID 157122775

IUPAC(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride
SMILESCC(=O)O[C@@H]1CN(Cc2cn(COCc3ccccc3)c3c(=O)[nH]cnc23)C[C@@H]1CSCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)[C@H](O)C1.Cc1ncnc2c(C=O)cn(COCc3ccccc3)c12.Cc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.Cl.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)c[nH]c12.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.O[C@@H]1CNC[C@@H]1CSCc1ccccc1
InChIInChI=1S/C29H32N4O4S.C28H32N4O2S.C27H31N5O2S.C19H23N5OS.C16H15N3O2.C12H17NOS.C11H21NO6S.ClH/c1-21(34)37-26-15-32(13-25(26)18-38-17-23-10-6-3-7-11-23)12-24-14-33(28-27(24)30-19-31-29(28)35)20-36-16-22-8-4-2-5-9-22;1-21-28-27(30-19-29-21)24(14-32(28)20-34-16-22-8-4-2-5-9-22)12-31-13-25(26(33)15-31)18-35-17-23-10-6-3-7-11-23;28-27-26-25(29-18-30-27)22(13-32(26)19-34-15-20-7-3-1-4-8-20)11-31-12-23(24(33)14-31)17-35-16-21-9-5-2-6-10-21;20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13;1-12-16-15(18-10-17-12)14(8-20)7-19(16)11-21-9-13-5-3-2-4-6-13;14-12-7-13-6-11(12)9-15-8-10-4-2-1-3-5-10;1-11(2,3)18-10(14)12-5-8(9(13)6-12)7-17-19(4,15)16;/h2-11,14,19,25-26H,12-13,15-18,20H2,1H3,(H,30,31,35);2-11,14,19,25-26,33H,12-13,15-18,20H2,1H3;1-10,13,18,23-24,33H,11-12,14-17,19H2,(H2,28,29,30);1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23);2-8,10H,9,11H2,1H3;1-5,11-14H,6-9H2;8-9,13H,5-7H2,1-4H3;1H/t2*25-,26-;23-,24-;15-,16-;;11-,12-;8-,9-;/m1111.11./s1
InChIKeyKRAALJJWPSARIP-SLBZFGNKSA-N
MW2716.94 g/mol
LogP19.85
Rot. Bonds49

About (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride

(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride (PubChem CID 157122775) has the molecular formula C142H172ClN23O18S6 and a molecular weight of 2716.94 g/mol. Its IUPAC name is (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride
PubChem CID157122775
Molecular FormulaC142H172ClN23O18S6
Molecular Weight2716.94 g/mol
Exact Mass2714.13
IUPAC Name(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride
SMILESCC(=O)O[C@@H]1CN(Cc2cn(COCc3ccccc3)c3c(=O)[nH]cnc23)C[C@@H]1CSCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)[C@H](O)C1.Cc1ncnc2c(C=O)cn(COCc3ccccc3)c12.Cc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.Cl.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)c[nH]c12.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.O[C@@H]1CNC[C@@H]1CSCc1ccccc1
InChIInChI=1S/C29H32N4O4S.C28H32N4O2S.C27H31N5O2S.C19H23N5OS.C16H15N3O2.C12H17NOS.C11H21NO6S.ClH/c1-21(34)37-26-15-32(13-25(26)18-38-17-23-10-6-3-7-11-23)12-24-14-33(28-27(24)30-19-31-29(28)35)20-36-16-22-8-4-2-5-9-22;1-21-28-27(30-19-29-21)24(14-32(28)20-34-16-22-8-4-2-5-9-22)12-31-13-25(26(33)15-31)18-35-17-23-10-6-3-7-11-23;28-27-26-25(29-18-30-27)22(13-32(26)19-34-15-20-7-3-1-4-8-20)11-31-12-23(24(33)14-31)17-35-16-21-9-5-2-6-10-21;20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13;1-12-16-15(18-10-17-12)14(8-20)7-19(16)11-21-9-13-5-3-2-4-6-13;14-12-7-13-6-11(12)9-15-8-10-4-2-1-3-5-10;1-11(2,3)18-10(14)12-5-8(9(13)6-12)7-17-19(4,15)16;/h2-11,14,19,25-26H,12-13,15-18,20H2,1H3,(H,30,31,35);2-11,14,19,25-26,33H,12-13,15-18,20H2,1H3;1-10,13,18,23-24,33H,11-12,14-17,19H2,(H2,28,29,30);1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23);2-8,10H,9,11H2,1H3;1-5,11-14H,6-9H2;8-9,13H,5-7H2,1-4H3;1H/t2*25-,26-;23-,24-;15-,16-;;11-,12-;8-,9-;/m1111.11./s1
InChIKeyKRAALJJWPSARIP-SLBZFGNKSA-N
XLogP19.85
TPSA515.76 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002716.94
LogP ≤ 519.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride
CID 158199502
CID 158822597
CID 158822597
CID 159648826
CID 159648826
(4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;(4S)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;[(4S)-4-(methylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 159693948
(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;(3S,4S)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;[(3S,4S)-4-(methylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 159693949
CID 160432117
CID 160432117
(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol;palladium;5-(phenylmethoxymethyl)-7-[[(3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-(phenylmethoxymethyl)-7-[[(3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;dihydrate
CID 160498396

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride?
The IUPAC name of (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride (CID 157122775) is (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride?
The canonical SMILES for (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride is CC(=O)O[C@@H]1CN(Cc2cn(COCc3ccccc3)c3c(=O)[nH]cnc23)C[C@@H]1CSCc1ccccc1.CC(C)(C)OC(=O)N1C[C@H](COS(C)(=O)=O)[C@H](O)C1.Cc1ncnc2c(C=O)cn(COCc3ccccc3)c12.Cc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.Cl.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)c[nH]c12.Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@H](O)C3)cn(COCc3ccccc3)c12.O[C@@H]1CNC[C@@H]1CSCc1ccccc1.
What is the InChIKey of (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride?
The InChIKey is KRAALJJWPSARIP-SLBZFGNKSA-N. The full InChI is InChI=1S/C29H32N4O4S.C28H32N4O2S.C27H31N5O2S.C19H23N5OS.C16H15N3O2.C12H17NOS.C11H21NO6S.ClH/c1-21(34)37-26-15-32(13-25(26)18-38-17-23-10-6-3-7-11-23)12-24-14-33(28-27(24)30-19-31-29(28)35)20-36-16-22-8-4-2-5-9-22;1-21-28-27(30-19-29-21)24(14-32(28)20-34-16-22-8-4-2-5-9-22)12-31-13-25(26(33)15-31)18-35-17-23-10-6-3-7-11-23;28-27-26-25(29-18-30-27)22(13-32(26)19-34-15-20-7-3-1-4-8-20)11-31-12-23(24(33)14-31)17-35-16-21-9-5-2-6-10-21;20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13;1-12-16-15(18-10-17-12)14(8-20)7-19(16)11-21-9-13-5-3-2-4-6-13;14-12-7-13-6-11(12)9-15-8-10-4-2-1-3-5-10;1-11(2,3)18-10(14)12-5-8(9(13)6-12)7-17-19(4,15)16;/h2-11,14,19,25-26H,12-13,15-18,20H2,1H3,(H,30,31,35);2-11,14,19,25-26,33H,12-13,15-18,20H2,1H3;1-10,13,18,23-24,33H,11-12,14-17,19H2,(H2,28,29,30);1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23);2-8,10H,9,11H2,1H3;1-5,11-14H,6-9H2;8-9,13H,5-7H2,1-4H3;1H/t2*25-,26-;23-,24-;15-,16-;;11-,12-;8-,9-;/m1111.11./s1.
What are the key properties of (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride?
(3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride has a molecular weight of 2716.94 g/mol, XLogP of 19.85, 49 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol;[(3S,4S)-4-(benzylsulfanylmethyl)-1-[[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-yl] acetate;(3S,4S)-4-(benzylsulfanylmethyl)pyrrolidin-3-ol;tert-butyl (3S,4R)-3-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;4-methyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbaldehyde;hydrochloride is sourced from PubChem (CID 157122775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).