(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C108H109Cl10N25O18 — CID 157355607

About (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 157355607) has the molecular formula C108H109Cl10N25O18 and a molecular weight of 2399.75 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 157355607
• Molecular Formula: C108H109Cl10N25O18
• Molecular Weight: 2399.75 g/mol
• Exact Mass: 2393.53
• IUPAC Name: (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: CC[C@H]1O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1C.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1C=O.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1CO.Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(Cl)c4c(Cl)ncnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)OC[C@H]2O[C@H](Cl)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.Clc1c[nH]c2ncnc(Cl)c12.Clc1ncnc2[nH]ccc12.Nc1ncnc2c1c(Cl)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C27H23Cl2N3O5.C21H21ClO5.C13H17ClN4O.C12H15ClN4O2.C12H13ClN4O2.C11H13ClN4O3.C6H3Cl2N3.C6H4ClN3/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(28)23-24(29)30-14-31-25(23)32;1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16;1-3-9-7(2)4-10(19-9)18-5-8(14)11-12(15)16-6-17-13(11)18;2*1-6-2-9(19-8(6)4-18)17-3-7(13)10-11(14)15-5-16-12(10)17;12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5/h3-10,12,14,20-22H,11,13H2,1-2H3;3-10,17-19H,11-12H2,1-2H3;5-7,9-10H,3-4H2,1-2H3,(H2,15,16,17);3,5-6,8-9,18H,2,4H2,1H3,(H2,14,15,16);3-6,8-9H,2H2,1H3,(H2,14,15,16);2,4,6-8,17-18H,1,3H2,(H2,13,14,15);1-2H,(H,9,10,11);1-3H,(H,8,9,10)/t20-,21+,22+;17-,18+,19-;7-,9+,10+;2*6-,8+,9+;6-,7+,8+;;/m000000../s1
• InChIKey: BIAUZPDZEDAXEZ-DZKOFNCKSA-N
• XLogP: 20.32
• TPSA: 579.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2399.75
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 157355607) is (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is CC[C@H]1O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1C.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1C=O.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1CO.Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(Cl)c4c(Cl)ncnc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)OC[C@H]2O[C@H](Cl)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.Clc1c[nH]c2ncnc(Cl)c12.Clc1ncnc2[nH]ccc12.Nc1ncnc2c1c(Cl)cn2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is BIAUZPDZEDAXEZ-DZKOFNCKSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5.C21H21ClO5.C13H17ClN4O.C12H15ClN4O2.C12H13ClN4O2.C11H13ClN4O3.C6H3Cl2N3.C6H4ClN3/c1-15-3-7-17(8-4-15)26(33)35-13-21-20(37-27(34)18-9-5-16(2)6-10-18)11-22(36-21)32-12-19(28)23-24(29)30-14-31-25(23)32;1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16;1-3-9-7(2)4-10(19-9)18-5-8(14)11-12(15)16-6-17-13(11)18;2*1-6-2-9(19-8(6)4-18)17-3-7(13)10-11(14)15-5-16-12(10)17;12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5/h3-10,12,14,20-22H,11,13H2,1-2H3;3-10,17-19H,11-12H2,1-2H3;5-7,9-10H,3-4H2,1-2H3,(H2,15,16,17);3,5-6,8-9,18H,2,4H2,1H3,(H2,14,15,16);3-6,8-9H,2H2,1H3,(H2,14,15,16);2,4,6-8,17-18H,1,3H2,(H2,13,14,15);1-2H,(H,9,10,11);1-3H,(H,8,9,10)/t20-,21+,22+;17-,18+,19-;7-,9+,10+;2*6-,8+,9+;6-,7+,8+;;/m000000../s1.

What are the key properties of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 2399.75 g/mol, XLogP of 20.32, 19 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;5-chloro-7-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;[(2R,3S,5R)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3S,5R)-5-(4,5-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 157355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).