2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

C15H15ClFN9O6 — CID 135182891

IUPAC2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nn[nH]n2)(C(=O)O)C(=O)O)C[C@@H]1F
InChIInChI=1S/C15H15ClFN9O6/c16-14-20-9(18)8-10(21-14)26(4-19-8)11-6(17)1-5(32-11)3-31-15(12(27)28,13(29)30)2-7-22-24-25-23-7/h4-6,11H,1-3H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,11+/m0/s1
InChIKeyMBWJSKYALCUGBD-ZJXQECPTSA-N
MW471.79 g/mol
LogP-0.63
Rot. Bonds8

About 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 135182891) has the molecular formula C15H15ClFN9O6 and a molecular weight of 471.79 g/mol. Its IUPAC name is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
PubChem CID135182891
Molecular FormulaC15H15ClFN9O6
Molecular Weight471.79 g/mol
Exact Mass471.08
IUPAC Name2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nn[nH]n2)(C(=O)O)C(=O)O)C[C@@H]1F
InChIInChI=1S/C15H15ClFN9O6/c16-14-20-9(18)8-10(21-14)26(4-19-8)11-6(17)1-5(32-11)3-31-15(12(27)28,13(29)30)2-7-22-24-25-23-7/h4-6,11H,1-3H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,11+/m0/s1
InChIKeyMBWJSKYALCUGBD-ZJXQECPTSA-N
XLogP-0.63
TPSA217.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 135182891) is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The canonical SMILES for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nn[nH]n2)(C(=O)O)C(=O)O)C[C@@H]1F.
What is the InChIKey of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The InChIKey is MBWJSKYALCUGBD-ZJXQECPTSA-N. The full InChI is InChI=1S/C15H15ClFN9O6/c16-14-20-9(18)8-10(21-14)26(4-19-8)11-6(17)1-5(32-11)3-31-15(12(27)28,13(29)30)2-7-22-24-25-23-7/h4-6,11H,1-3H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t5-,6-,11+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 471.79 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 135182891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).