[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

C115H169N25O25 — CID 157078663

IUPAC[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H]1C[C@@H](c2c[nH]c3c(C)ncnc23)[C@H](O)[C@@H]1O.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3OC(=O)[C@@H](N)C(C)C)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C23H35N5O5.2C19H28N4O4.3C18H26N4O4/c1-10(2)16(24)22(30)32-8-13-6-14(15-7-26-18-12(5)27-9-28-19(15)18)20(29)21(13)33-23(31)17(25)11(3)4;1-9(2)4-14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-4-9(2)14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-8(2)13(19)18(25)26-17-10(6-23)4-11(16(17)24)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-6-10-4-11(17(24)16(10)23)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-17-11(4-10(6-23)16(17)24)12-5-20-14-9(3)21-7-22-15(12)14/h7,9-11,13-14,16-17,20-21,26,29H,6,8,24-25H2,1-5H3;2*6,8-9,11-12,14,17-18,21,24-25H,4-5,7,20H2,1-3H3;3*5,7-8,10-11,13,16-17,20,23-24H,4,6,19H2,1-3H3/t13-,14+,16+,17+,20+,21-;11-,12+,14+,17-,18+;9?,11-,12+,14+,17-,18+;10-,11+,13+,16+,17-;2*10-,11+,13+,16-,17+/m111111/s1
InChIKeyADGTULIQBDEEQR-GWOKXWAVSA-N
MW2301.77 g/mol
LogP5.02
Rot. Bonds35

About [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 157078663) has the molecular formula C115H169N25O25 and a molecular weight of 2301.77 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
PubChem CID157078663
Molecular FormulaC115H169N25O25
Molecular Weight2301.77 g/mol
Exact Mass2300.27
IUPAC Name[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H]1C[C@@H](c2c[nH]c3c(C)ncnc23)[C@H](O)[C@@H]1O.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3OC(=O)[C@@H](N)C(C)C)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C23H35N5O5.2C19H28N4O4.3C18H26N4O4/c1-10(2)16(24)22(30)32-8-13-6-14(15-7-26-18-12(5)27-9-28-19(15)18)20(29)21(13)33-23(31)17(25)11(3)4;1-9(2)4-14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-4-9(2)14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-8(2)13(19)18(25)26-17-10(6-23)4-11(16(17)24)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-6-10-4-11(17(24)16(10)23)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-17-11(4-10(6-23)16(17)24)12-5-20-14-9(3)21-7-22-15(12)14/h7,9-11,13-14,16-17,20-21,26,29H,6,8,24-25H2,1-5H3;2*6,8-9,11-12,14,17-18,21,24-25H,4-5,7,20H2,1-3H3;3*5,7-8,10-11,13,16-17,20,23-24H,4,6,19H2,1-3H3/t13-,14+,16+,17+,20+,21-;11-,12+,14+,17-,18+;9?,11-,12+,14+,17-,18+;10-,11+,13+,16+,17-;2*10-,11+,13+,16-,17+/m111111/s1
InChIKeyADGTULIQBDEEQR-GWOKXWAVSA-N
XLogP5.02
TPSA838.19 Ų
H-Bond Donors24
H-Bond Acceptors44
Rotatable Bonds35
Heavy Atoms165
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002301.77
LogP ≤ 55.02
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (CID 157078663) is [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is CCC(C)[C@H](N)C(=O)OC[C@H]1C[C@@H](c2c[nH]c3c(C)ncnc23)[C@H](O)[C@@H]1O.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3OC(=O)[C@@H](N)C(C)C)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)c[nH]c12.Cc1ncnc2c([C@@H]3C[C@H](COC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ADGTULIQBDEEQR-GWOKXWAVSA-N. The full InChI is InChI=1S/C23H35N5O5.2C19H28N4O4.3C18H26N4O4/c1-10(2)16(24)22(30)32-8-13-6-14(15-7-26-18-12(5)27-9-28-19(15)18)20(29)21(13)33-23(31)17(25)11(3)4;1-9(2)4-14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-4-9(2)14(20)19(26)27-7-11-5-12(18(25)17(11)24)13-6-21-15-10(3)22-8-23-16(13)15;1-8(2)13(19)18(25)26-17-10(6-23)4-11(16(17)24)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-6-10-4-11(17(24)16(10)23)12-5-20-14-9(3)21-7-22-15(12)14;1-8(2)13(19)18(25)26-17-11(4-10(6-23)16(17)24)12-5-20-14-9(3)21-7-22-15(12)14/h7,9-11,13-14,16-17,20-21,26,29H,6,8,24-25H2,1-5H3;2*6,8-9,11-12,14,17-18,21,24-25H,4-5,7,20H2,1-3H3;3*5,7-8,10-11,13,16-17,20,23-24H,4,6,19H2,1-3H3/t13-,14+,16+,17+,20+,21-;11-,12+,14+,17-,18+;9?,11-,12+,14+,17-,18+;10-,11+,13+,16+,17-;2*10-,11+,13+,16-,17+/m111111/s1.
What are the key properties of [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 2301.77 g/mol, XLogP of 5.02, 35 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 157078663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).