[(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid

C18H28ClN4O7P — CID 146506647

About [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid

[(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid (PubChem CID 146506647) has the molecular formula C18H28ClN4O7P and a molecular weight of 478.87 g/mol. Its IUPAC name is [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid
• PubChem CID: 146506647
• Molecular Formula: C18H28ClN4O7P
• Molecular Weight: 478.87 g/mol
• Exact Mass: 478.14
• IUPAC Name: [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid
• SMILES: CO[C@H](COCP(=O)(O)O)[C@@H](O)[C@@H](O)n1ccc2c(N(C)C3CCCC3)nc(Cl)nc21
• InChI: InChI=1S/C18H28ClN4O7P/c1-22(11-5-3-4-6-11)15-12-7-8-23(16(12)21-18(19)20-15)17(25)14(24)13(29-2)9-30-10-31(26,27)28/h7-8,11,13-14,17,24-25H,3-6,9-10H2,1-2H3,(H2,26,27,28)/t13-,14-,17-/m1/s1
• InChIKey: MEYYSNDTODWANK-CKEIUWERSA-N
• XLogP: 1.48
• TPSA: 150.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.87
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid?

The IUPAC name of [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid (CID 146506647) is [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid.

What is the SMILES notation for [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid?

The canonical SMILES for [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid is CO[C@H](COCP(=O)(O)O)[C@@H](O)[C@@H](O)n1ccc2c(N(C)C3CCCC3)nc(Cl)nc21.

What is the InChIKey of [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid?

The InChIKey is MEYYSNDTODWANK-CKEIUWERSA-N. The full InChI is InChI=1S/C18H28ClN4O7P/c1-22(11-5-3-4-6-11)15-12-7-8-23(16(12)21-18(19)20-15)17(25)14(24)13(29-2)9-30-10-31(26,27)28/h7-8,11,13-14,17,24-25H,3-6,9-10H2,1-2H3,(H2,26,27,28)/t13-,14-,17-/m1/s1.

What are the key properties of [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid?

[(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid has a molecular weight of 478.87 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-4-[2-chloro-4-[cyclopentyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-2-methoxybutoxy]methylphosphonic acid is sourced from PubChem (CID 146506647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).