4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride

C56H51Cl5N10O10 — CID 158934554

About 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride

4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride (PubChem CID 158934554) has the molecular formula C56H51Cl5N10O10 and a molecular weight of 1201.35 g/mol. Its IUPAC name is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
• PubChem CID: 158934554
• Molecular Formula: C56H51Cl5N10O10
• Molecular Weight: 1201.35 g/mol
• Exact Mass: 1198.22
• IUPAC Name: 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
• SMILES: Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2ccn([C@@H]3O[C@H]([C@H](OC(=O)c4ccc(-c5ccccc5)cc4)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NO)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cl
• InChI: InChI=1S/C31H25Cl2N3O5.C18H19ClN4O5.C7H6ClN3.ClH/c1-17-34-28(33)23-15-16-36(29(23)35-17)30-25(38)24(37)27(40-30)26(20-11-13-22(32)14-12-20)41-31(39)21-9-7-19(8-10-21)18-5-3-2-4-6-18;1-8-20-16(22-27)11-6-7-23(17(11)21-8)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9;1-4-10-6(8)5-2-3-9-7(5)11-4;/h2-16,24-27,30,37-38H,1H3;2-7,12-15,18,24-27H,1H3,(H,20,21,22);2-3H,1H3,(H,9,10,11);1H/t24-,25+,26+,27-,30+;12-,13+,14-,15-,18-;;/m01../s1
• InChIKey: KEJAVQZAISBOBQ-WISUXGIZSA-N
• XLogP: 9.82
• TPSA: 281.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.35
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?

The IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride (CID 158934554) is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride.

What is the SMILES notation for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?

The canonical SMILES for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride is Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(Cl)c2ccn([C@@H]3O[C@H]([C@H](OC(=O)c4ccc(-c5ccccc5)cc4)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cc1nc(NO)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.Cl.

What is the InChIKey of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?

The InChIKey is KEJAVQZAISBOBQ-WISUXGIZSA-N. The full InChI is InChI=1S/C31H25Cl2N3O5.C18H19ClN4O5.C7H6ClN3.ClH/c1-17-34-28(33)23-15-16-36(29(23)35-17)30-25(38)24(37)27(40-30)26(20-11-13-22(32)14-12-20)41-31(39)21-9-7-19(8-10-21)18-5-3-2-4-6-18;1-8-20-16(22-27)11-6-7-23(17(11)21-8)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9;1-4-10-6(8)5-2-3-9-7(5)11-4;/h2-16,24-27,30,37-38H,1H3;2-7,12-15,18,24-27H,1H3,(H,20,21,22);2-3H,1H3,(H,9,10,11);1H/t24-,25+,26+,27-,30+;12-,13+,14-,15-,18-;;/m01../s1.

What are the key properties of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride?

4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride has a molecular weight of 1201.35 g/mol, XLogP of 9.82, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate;(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 158934554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).