[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C93H101Br2N25O20 — CID 159050719

About [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 159050719) has the molecular formula C93H101Br2N25O20 and a molecular weight of 2048.79 g/mol. Its IUPAC name is [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 159050719
• Molecular Formula: C93H101Br2N25O20
• Molecular Weight: 2048.79 g/mol
• Exact Mass: 2045.60
• IUPAC Name: [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC[C@H]1OC(OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.N#Cc1c(Br)[nH]c2ncnc(N)c12.[C-]#[N+]c1c(Br)n([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12
• InChI: InChI=1S/C22H22BrN5O3.C22H23N5O3.C16H20O5.C13H17N5O5.C13H15N5O4.C7H4BrN5/c1-5-14-11(2)17(31-22(29)13-9-7-6-8-10-13)21(30-14)28-18(23)16(25-4)15-19(24)26-12(3)27-20(15)28;1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;1-4-16-10(14)7-5(11(15)22)2-18(12(7)17-4)13-9(21)8(20)6(3-19)23-13;1-5-16-11(14)8-6(15-2)3-18(12(8)17-5)13-10(21)9(20)7(4-19)22-13;8-5-3(1-9)4-6(10)11-2-12-7(4)13-5/h6-11,14,17,21H,5H2,1-3H3,(H2,24,26,27);6-12,16,18,21H,5H2,1-3H3,(H2,23,25,26);5-10,13-14,16H,4H2,1-3H3;2,6,8-9,13,19-21H,3H2,1H3,(H2,15,22)(H2,14,16,17);3,7,9-10,13,19-21H,4H2,1H3,(H2,14,16,17);2H,(H3,10,11,12,13)/t11-,14-,17-,21-;12-,16-,18-,21-;10-,13-,14-,16?;6-,8-,9-,13-;7-,9-,10-,13-;/m11111./s1
• InChIKey: JXFPQBTWAJQAKC-IJNLPKLHSA-N
• XLogP: 10.08
• TPSA: 647.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.79
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 159050719) is [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CC[C@H]1OC(OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.N#Cc1c(Br)[nH]c2ncnc(N)c12.[C-]#[N+]c1c(Br)n([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12.[C-]#[N+]c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12.

What is the InChIKey of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is JXFPQBTWAJQAKC-IJNLPKLHSA-N. The full InChI is InChI=1S/C22H22BrN5O3.C22H23N5O3.C16H20O5.C13H17N5O5.C13H15N5O4.C7H4BrN5/c1-5-14-11(2)17(31-22(29)13-9-7-6-8-10-13)21(30-14)28-18(23)16(25-4)15-19(24)26-12(3)27-20(15)28;1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;1-4-16-10(14)7-5(11(15)22)2-18(12(7)17-4)13-9(21)8(20)6(3-19)23-13;1-5-16-11(14)8-6(15-2)3-18(12(8)17-5)13-10(21)9(20)7(4-19)22-13;8-5-3(1-9)4-6(10)11-2-12-7(4)13-5/h6-11,14,17,21H,5H2,1-3H3,(H2,24,26,27);6-12,16,18,21H,5H2,1-3H3,(H2,23,25,26);5-10,13-14,16H,4H2,1-3H3;2,6,8-9,13,19-21H,3H2,1H3,(H2,15,22)(H2,14,16,17);3,7,9-10,13,19-21H,4H2,1H3,(H2,14,16,17);2H,(H3,10,11,12,13)/t11-,14-,17-,21-;12-,16-,18-,21-;10-,13-,14-,16?;6-,8-,9-,13-;7-,9-,10-,13-;/m11111./s1.

What are the key properties of [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 2048.79 g/mol, XLogP of 10.08, 17 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 159050719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).