2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid

C17H23ClFN5O8 — CID 149002230

IUPAC2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid
SMILESCO[C@H](COC(CCCCO)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C17H23ClFN5O8/c1-31-8(6-32-17(14(27)28,15(29)30)4-2-3-5-25)10(26)11(19)24-7-21-9-12(20)22-16(18)23-13(9)24/h7-8,10-11,25-26H,2-6H2,1H3,(H,27,28)(H,29,30)(H2,20,22,23)/t8-,10-,11-/m1/s1
InChIKeyPZWOHMCMNLAWIY-FBIMIBRVSA-N
MW479.85 g/mol
LogP-0.01
Rot. Bonds13

About 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid (PubChem CID 149002230) has the molecular formula C17H23ClFN5O8 and a molecular weight of 479.85 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid
PubChem CID149002230
Molecular FormulaC17H23ClFN5O8
Molecular Weight479.85 g/mol
Exact Mass479.12
IUPAC Name2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid
SMILESCO[C@H](COC(CCCCO)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C17H23ClFN5O8/c1-31-8(6-32-17(14(27)28,15(29)30)4-2-3-5-25)10(26)11(19)24-7-21-9-12(20)22-16(18)23-13(9)24/h7-8,10-11,25-26H,2-6H2,1H3,(H,27,28)(H,29,30)(H2,20,22,23)/t8-,10-,11-/m1/s1
InChIKeyPZWOHMCMNLAWIY-FBIMIBRVSA-N
XLogP-0.01
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid?
The IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid (CID 149002230) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid?
The canonical SMILES for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid is CO[C@H](COC(CCCCO)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid?
The InChIKey is PZWOHMCMNLAWIY-FBIMIBRVSA-N. The full InChI is InChI=1S/C17H23ClFN5O8/c1-31-8(6-32-17(14(27)28,15(29)30)4-2-3-5-25)10(26)11(19)24-7-21-9-12(20)22-16(18)23-13(9)24/h7-8,10-11,25-26H,2-6H2,1H3,(H,27,28)(H,29,30)(H2,20,22,23)/t8-,10-,11-/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid?
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid has a molecular weight of 479.85 g/mol, XLogP of -0.01, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(4-hydroxybutyl)propanedioic acid is sourced from PubChem (CID 149002230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).