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-(2H-tetrazol-5-ylmethyl)propanedioic acid

C15H13ClFN9O7 — CID 134344625

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-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3nn[nH]n3)(C(=O)O)C(=O)O)[C@]2(O)[C@@H]1F
InChIInChI=1S/C15H13ClFN9O7/c16-13-20-8(18)4-9(21-13)26(2-19-4)10-5(17)15(31)6(32-10)7(15)33-14(11(27)28,12(29)30)1-3-22-24-25-23-3/h2,5-7,10,31H,1H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,7?,10-,15+/m1/s1
InChIKeyMWJIYQXIIWKYGT-WAFWOREKSA-N
MW485.78 g/mol
LogP-1.91
Rot. Bonds7

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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 134344625) has the molecular formula C15H13ClFN9O7 and a molecular weight of 485.78 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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid
PubChem CID134344625
Molecular FormulaC15H13ClFN9O7
Molecular Weight485.78 g/mol
Exact Mass485.06
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-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3nn[nH]n3)(C(=O)O)C(=O)O)[C@]2(O)[C@@H]1F
InChIInChI=1S/C15H13ClFN9O7/c16-13-20-8(18)4-9(21-13)26(2-19-4)10-5(17)15(31)6(32-10)7(15)33-14(11(27)28,12(29)30)1-3-22-24-25-23-3/h2,5-7,10,31H,1H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,7?,10-,15+/m1/s1
InChIKeyMWJIYQXIIWKYGT-WAFWOREKSA-N
XLogP-1.91
TPSA237.37 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 134344625) 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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3nn[nH]n3)(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-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The InChIKey is MWJIYQXIIWKYGT-WAFWOREKSA-N. The full InChI is InChI=1S/C15H13ClFN9O7/c16-13-20-8(18)4-9(21-13)26(2-19-4)10-5(17)15(31)6(32-10)7(15)33-14(11(27)28,12(29)30)1-3-22-24-25-23-3/h2,5-7,10,31H,1H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,7?,10-,15+/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-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 485.78 g/mol, XLogP of -1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 13 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-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 134344625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).