2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid

C13H16FN5O7 — CID 134344370

IUPAC2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
SMILESCO[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](F)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H16FN5O7/c1-25-5(2-26-8(12(21)22)13(23)24)7(20)9(14)19-4-18-6-10(15)16-3-17-11(6)19/h3-5,7-9,20H,2H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)/t5-,7-,9+/m1/s1
InChIKeyUADIQUFLDWIVNN-FKBGGTMYSA-N
MW373.30 g/mol
LogP-1.19
Rot. Bonds9

About 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid

2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid (PubChem CID 134344370) has the molecular formula C13H16FN5O7 and a molecular weight of 373.30 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
PubChem CID134344370
Molecular FormulaC13H16FN5O7
Molecular Weight373.30 g/mol
Exact Mass373.10
IUPAC Name2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
SMILESCO[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](F)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H16FN5O7/c1-25-5(2-26-8(12(21)22)13(23)24)7(20)9(14)19-4-18-6-10(15)16-3-17-11(6)19/h3-5,7-9,20H,2H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)/t5-,7-,9+/m1/s1
InChIKeyUADIQUFLDWIVNN-FKBGGTMYSA-N
XLogP-1.19
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid?
The IUPAC name of 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid (CID 134344370) is 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid.
What is the SMILES notation for 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid?
The canonical SMILES for 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid is CO[C@H](COC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](F)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid?
The InChIKey is UADIQUFLDWIVNN-FKBGGTMYSA-N. The full InChI is InChI=1S/C13H16FN5O7/c1-25-5(2-26-8(12(21)22)13(23)24)7(20)9(14)19-4-18-6-10(15)16-3-17-11(6)19/h3-5,7-9,20H,2H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)/t5-,7-,9+/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid?
2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid has a molecular weight of 373.30 g/mol, XLogP of -1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-4-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid is sourced from PubChem (CID 134344370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).