[4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone

C21H21Cl2N3O6 — CID 155311428

About [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone

[4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone (PubChem CID 155311428) has the molecular formula C21H21Cl2N3O6 and a molecular weight of 482.32 g/mol. Its IUPAC name is [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone
• PubChem CID: 155311428
• Molecular Formula: C21H21Cl2N3O6
• Molecular Weight: 482.32 g/mol
• Exact Mass: 481.08
• IUPAC Name: [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone
• SMILES: COC(Cc1cc(Cl)ccc1C(=O)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OC
• InChI: InChI=1S/C21H21Cl2N3O6/c1-30-14(31-2)8-10-7-11(22)3-4-12(10)15(27)18-16(28)17(29)21(32-18)26-6-5-13-19(23)24-9-25-20(13)26/h3-7,9,14,16-18,21,28-29H,8H2,1-2H3/t16-,17+,18+,21+/m0/s1
• InChIKey: YGMVUKQRTCYEFG-XKGFGPFHSA-N
• XLogP: 2.40
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.32
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone?

The IUPAC name of [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone (CID 155311428) is [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone.

What is the SMILES notation for [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone?

The canonical SMILES for [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone is COC(Cc1cc(Cl)ccc1C(=O)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OC.

What is the InChIKey of [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone?

The InChIKey is YGMVUKQRTCYEFG-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H21Cl2N3O6/c1-30-14(31-2)8-10-7-11(22)3-4-12(10)15(27)18-16(28)17(29)21(32-18)26-6-5-13-19(23)24-9-25-20(13)26/h3-7,9,14,16-18,21,28-29H,8H2,1-2H3/t16-,17+,18+,21+/m0/s1.

What are the key properties of [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone?

[4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone has a molecular weight of 482.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(2,2-dimethoxyethyl)phenyl]-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methanone is sourced from PubChem (CID 155311428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).