(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

C111H150ClN23O16S5 — CID 159693949

About (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

(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 (PubChem CID 159693949) has the molecular formula C111H150ClN23O16S5 and a molecular weight of 2258.35 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159693949
• Molecular Formula: C111H150ClN23O16S5
• Molecular Weight: 2258.35 g/mol
• Exact Mass: 2255.99
• IUPAC Name: (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
• SMILES: CC(C)(C)OC(=O)N1C[C@H](CO)[C@H](O)C1.CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(=O)[nH]cnc23)C[C@H]1OC(C)=O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(C)ncnc23)C[C@H]1O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(N)ncnc23)C[C@H]1O.CSC[C@H]1CNC[C@H]1O.Cc1ncnc2c(C=O)cn(COCc3ccccc3)c12.Cl
• InChI: InChI=1S/C23H28N4O4S.C22H28N4O2S.C21H27N5O2S.C16H15N3O2.C13H19N5OS.C10H19NO4.C6H13NOS.ClH/c1-16(28)31-20-11-26(9-19(20)13-32-2)8-18-10-27(22-21(18)24-14-25-23(22)29)15-30-12-17-6-4-3-5-7-17;1-16-22-21(24-14-23-16)18(8-25-9-19(13-29-2)20(27)11-25)10-26(22)15-28-12-17-6-4-3-5-7-17;1-29-12-17-8-25(10-18(17)27)7-16-9-26(20-19(16)23-13-24-21(20)22)14-28-11-15-5-3-2-4-6-15;1-12-16-15(18-10-17-12)14(8-20)7-19(16)11-21-9-13-5-3-2-4-6-13;1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14;1-10(2,3)15-9(14)11-4-7(6-12)8(13)5-11;1-9-4-5-2-7-3-6(5)8;/h3-7,10,14,19-20H,8-9,11-13,15H2,1-2H3,(H,24,25,29);3-7,10,14,19-20,27H,8-9,11-13,15H2,1-2H3;2-6,9,13,17-18,27H,7-8,10-12,14H2,1H3,(H2,22,23,24);2-8,10H,9,11H2,1H3;2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17);7-8,12-13H,4-6H2,1-3H3;5-8H,2-4H2,1H3;1H/t2*19-,20-;17-,18-;;9-,10-;7-,8-;5-,6-;/m111.111./s1
• InChIKey: UTCILIFFIYJNKG-CCMIHLGTSA-N
• XLogP: 12.02
• TPSA: 492.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.35
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

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-(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)OC(=O)N1C[C@H](CO)[C@H](O)C1.CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(=O)[nH]cnc23)C[C@H]1OC(C)=O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(C)ncnc23)C[C@H]1O.CSC[C@H]1CN(Cc2cn(COCc3ccccc3)c3c(N)ncnc23)C[C@H]1O.CSC[C@H]1CNC[C@H]1O.Cc1ncnc2c(C=O)cn(COCc3ccccc3)c12.Cl.

What is the InChIKey of (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?

The InChIKey is UTCILIFFIYJNKG-CCMIHLGTSA-N. The full InChI is InChI=1S/C23H28N4O4S.C22H28N4O2S.C21H27N5O2S.C16H15N3O2.C13H19N5OS.C10H19NO4.C6H13NOS.ClH/c1-16(28)31-20-11-26(9-19(20)13-32-2)8-18-10-27(22-21(18)24-14-25-23(22)29)15-30-12-17-6-4-3-5-7-17;1-16-22-21(24-14-23-16)18(8-25-9-19(13-29-2)20(27)11-25)10-26(22)15-28-12-17-6-4-3-5-7-17;1-29-12-17-8-25(10-18(17)27)7-16-9-26(20-19(16)23-13-24-21(20)22)14-28-11-15-5-3-2-4-6-15;1-12-16-15(18-10-17-12)14(8-20)7-19(16)11-21-9-13-5-3-2-4-6-13;1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14;1-10(2,3)15-9(14)11-4-7(6-12)8(13)5-11;1-9-4-5-2-7-3-6(5)8;/h3-7,10,14,19-20H,8-9,11-13,15H2,1-2H3,(H,24,25,29);3-7,10,14,19-20,27H,8-9,11-13,15H2,1-2H3;2-6,9,13,17-18,27H,7-8,10-12,14H2,1H3,(H2,22,23,24);2-8,10H,9,11H2,1H3;2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17);7-8,12-13H,4-6H2,1-3H3;5-8H,2-4H2,1H3;1H/t2*19-,20-;17-,18-;;9-,10-;7-,8-;5-,6-;/m111.111./s1.

What are the key properties of (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?

(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 has a molecular weight of 2258.35 g/mol, XLogP of 12.02, 37 rotatable bonds, 11 hydrogen bond donors, and 41 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-(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 is sourced from PubChem (CID 159693949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).