2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid

C21H16ClF2N5O9 — CID 134344397

IUPAC2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)c(F)c3)(C(=O)O)C(=O)O)[C@]2(O)[C@@H]1F
InChIInChI=1S/C21H16ClF2N5O9/c22-19-27-13(25)9-14(28-19)29(5-26-9)15-10(24)21(36)11(37-15)12(21)38-20(17(32)33,18(34)35)4-6-1-2-7(16(30)31)8(23)3-6/h1-3,5,10-12,15,36H,4H2,(H,30,31)(H,32,33)(H,34,35)(H2,25,27,28)/t10-,11-,12?,15-,21+/m1/s1
InChIKeyXFFAONGIBQJJIB-IPWSWQRLSA-N
MW555.83 g/mol
LogP0.42
Rot. Bonds8

About 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid

2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid (PubChem CID 134344397) has the molecular formula C21H16ClF2N5O9 and a molecular weight of 555.83 g/mol. Its IUPAC name is 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid
PubChem CID134344397
Molecular FormulaC21H16ClF2N5O9
Molecular Weight555.83 g/mol
Exact Mass555.06
IUPAC Name2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)c(F)c3)(C(=O)O)C(=O)O)[C@]2(O)[C@@H]1F
InChIInChI=1S/C21H16ClF2N5O9/c22-19-27-13(25)9-14(28-19)29(5-26-9)15-10(24)21(36)11(37-15)12(21)38-20(17(32)33,18(34)35)4-6-1-2-7(16(30)31)8(23)3-6/h1-3,5,10-12,15,36H,4H2,(H,30,31)(H,32,33)(H,34,35)(H2,25,27,28)/t10-,11-,12?,15-,21+/m1/s1
InChIKeyXFFAONGIBQJJIB-IPWSWQRLSA-N
XLogP0.42
TPSA220.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.83
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid (CID 134344397) is 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(C(=O)O)c(F)c3)(C(=O)O)C(=O)O)[C@]2(O)[C@@H]1F.
What is the InChIKey of 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid?
The InChIKey is XFFAONGIBQJJIB-IPWSWQRLSA-N. The full InChI is InChI=1S/C21H16ClF2N5O9/c22-19-27-13(25)9-14(28-19)29(5-26-9)15-10(24)21(36)11(37-15)12(21)38-20(17(32)33,18(34)35)4-6-1-2-7(16(30)31)8(23)3-6/h1-3,5,10-12,15,36H,4H2,(H,30,31)(H,32,33)(H,34,35)(H2,25,27,28)/t10-,11-,12?,15-,21+/m1/s1.
What are the key properties of 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid?
2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid has a molecular weight of 555.83 g/mol, XLogP of 0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-[(4-carboxy-3-fluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 134344397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).